研究方向：

主要用第一性原理计算方法研究材料能带结构及其能带调控特性，用分子动力学方法研究材料的动力学行为。研究对象包括单分子磁体、蛋白质中的过渡金属、催化酶、超导材料、磁性材料、储氢材料、储锂材料；计算介观体系尤其是分子导体的输运特性；发展计算方法、编写计算程序，包括自旋─轨道耦合，非共线磁结构计算的理论和程序，强关联修正(LSDA+U，DFT+DMFT)方法，多端体系的电子输运的方法和程序，复杂体系多尺度计算方法和程序等等。发表论文200余篇，共被引用2000余次。 

联系方式：

地址：安徽省合肥市科学岛，中国科学院固体物理研究所，邮编：230031
邮箱：[email protected]
电话：0551-65591407  传真：0551-65591434

发表论文： 

339). Fan Cheng, Qirong Zheng, Yonggang Li*, Chuanguo Zhang, ZhiZeng, Electronic energy loss assessment in theoretical modeling of  primary radiation damage in tungsten, Int. J. Mod. Phys. C. 32, 2150134 (2021) (Link)

338). Tingting Li, Xiaoli Zhang * and Zhi Zeng *, Factors affecting the electron-phonon coupling in FeSe under pressure, Phys. Chem. Chem. Phys. 23, 25107(2021) (Link)

337). Jing Zhao, Hanxing Zhang, Caoping Niu, Jie Zhang, Zhi Zeng and Xianlong Wang*, Investigations of High-Pressure Properties of MnF₂ Based on the First-Principles Method, J. Phys. Chem. C 125, 21709−21717 (2021) (Link)

336). Miaomiao Han, Peter Deak, Zhi Zeng, and Thomas Frauenheim, Possibility of Doping CuGaSe2 n-Type by Hydrogen, Phys. Rev. Appl. 15, 044021 (2021) Link)

335). Hanxing Zhang, Jing Zhao, Caoping Niu, Liangjian Zou, Zhi Zeng, and Xianlong Wang, Structural, electronic and magnetic properties of TlFeSe2 under high pressure, J. Phys.: Condens. Matter 33, 415702 (2021)(Link)

334). Lili Kang, Peng Jiang, Xiaoli Zhang, Hua Hao, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Domain-wall induced giant tunneling electroresistance effect in two-dimensional Graphene/In2Se3 ferroelectric tunnel junctions, Physica E 133, 114783 (2021)(Link)

333). Wei Xiao, Lili Kang, Hua Hao, Yanhong Zhou, Lei Zhang, Xiaohong Zheng, and Zhi Zeng, Giant tunneling electroresistance arising from reversible partial barrier metallization in the NaTiO3/BaTiO3/LaTiO3 ferroelectric tunnel junction, Phys. Chem. Chem. Phys. 23, 16349-16356 (2021)(Link)

332). Jie Zhang, Caoping Niu, Hanxing Zhang, Jing Zhao, Xianlong Wang, and Zhi Zeng, Polymerization of Nitrogen in Nitrogen-Fluorine Compounds under Pressure, JOURNAL OF PHYSICAL CHEMISTRY LETTERS 12, 5731-5737 (2021)(Link)

331). Kaishuai Yang, Xianlong Wang, Jie Zhang, Ya Cheng, Chuanguo Zhang, Zhi Zeng, and Haiqing Lin, Entropic broadening of the spin-crossover pressure in ferropericlase, Phys. Rev. B 103, 224105 (2021)(Link)

330). Hanxing Zhang, Caoping Niu, Jie Zhang, Liangjian Zou, Zhi Zeng, and Xianlong Wang, Spin-crossover induced ferromagnetism and layer stacking-order change in pressurized 2D antiferromagnet MnPS3, Phys. Chem. Chem. Phys. 23, 9679-9685 (2021)(Link)

329). Hua Hao, Ting Jia, Xiaohong Zheng, Peng Liu, and Zhi Zeng, One-electron reduction induced spin transition in Fe(ii) spin crossover molecules and the effect of the ligand dagger, J. Mater. Chem. C 9, 4808-4814 (2021)(Link)

 328). Zheng Qirong, Wei Liuming, Li Yonggang, Zhang Chuanguo, and Zeng Zhi, Review of Cluster Dynamics Modeling of Neutron Radiation Damage in Nuclear Materials, Atomic Energy Science and Technology 55, 76-86 (2021)(Link)

327). Lili Kang, Peng Jiang, Hua Hao, Yanhong Zhou, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Giant tunnel electroresistance in ferroelectric tunnel junctions with metal contacts to two-dimensional ferroelectric materials, Phys. Rev. B 103, 125414 (2021) (Link).

326). Peng Jiang, Xixi Tao, Hua Hao, Yushen Liu, Xiaohong Zheng and Zhi Zeng, Two-dimensional centrosymmetrical antiferromagnets for spin photogalvanic devices, npj Quantum Information 7, 21 (2021) (Link).

325). Peng Jiang, Lili Kang, Hua Hao, Xiaohong Zheng, Zhi Zeng, and Stefano Sanvito, Ferroelectric control of electron half-metallicity in A-type antiferromagnet and its novel application in nonvolatile memory devices, Phys. Rev. B 102, 245417 (2020)  (Link).

324). Peng Jiang, Lili Kang, Xiaohong Zheng, Zhi Zeng, and Stefano Sanvito, Computational prediction of a two-dimensional semiconductor SnO2 with negative Poisson's ratio and tunable magnetism by doping, Phys. Rev. B 102, 195408 (2020)(Link)

323). Xixi Tao, Peng Jiang, Hua Hao, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Pure spin current generation via photogalvanic effect with spatial inversion symmetry, Phys. Rev. B (Rapid Communication) 102, 081402 (2020)(Link)

322). Lili Kang, Peng Jiang, Hua Hao, Yanhong Zhou, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Giant tunneling electroresistance in two-dimensional ferroelectric tunnel junctions with out-of-plane ferroelectric polarization, Phys. Rev. B 101, 014105 (2020)(Link)

321). Kai Zhang, Huachao Jiang, Jin Yang, Jie Zhang, Zhi Zeng, Xiaojia Chen, and Fuhai Su, Pressure effects on the lattice vibrations and ultrafast photocarrier dynamics in 2H-TaS2, Appl. Phys. Lett. 117, 101105 (2020)(Link)

320). Hua Hao, Ting Jia, Xiaohong Zheng, Peng Liu, and Zhi Zeng, Bias induced spin state transition mediated by electron excitations, J. Chem. Phys. 152, 134301 (2020)(Link)

319). Caoping Niu, Ya Cheng, Kaishuai Yang, Jie Zhang, Hanxing Zhang, Zhi Zeng, and Xianlong Wang, Boron-dopant enhanced stability of diamane with tunable band gap, J. Phys.: Condens. Matter 32, 135503 (2020)(Link)

318). Peng Jiang, Lili Kang, Xixi Tao, Ning Cao, Hua Hao, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Robust generation of half-metallic transport and pure spin current with photogalvanic effect in zigzag silicene nanoribbons, J. Phys.: Condens. Matter 31, 495701 (2019)(Link)

317). Lili Kang, Peng Jiang, Ning Cao, Hua Hao, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Realizing giant tunneling electroresistance in two-dimensional graphene/BiP ferroelectric tunnel junction, Nanoscale 11, 16837-16843 (2019)(Link)

316). Ting Jia, Zhi Zeng, Xiaoli Zhang, Paul Ohodnicki, Benjamin Chorpening, Gregory Hackett, Jonathan Lekse, and Yuhua Duan, The influence of oxygen vacancy on the electronic and optical properties of ABO(3-delta) (A = La, Sr, B = Fe, Co) perovskites, Phys. Chem. Chem. Phys. 21, 20454-20462 (2019)(Link)

315). Jingwen Li, Yonggang Li, Gaofeng Zhao, Chuanguo Zhang, Liuming Wei, and Zhi Zeng, H dissolution and desorption in W (110) surface with the presence of He: A ; first-principles study, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM 455, 90-95 (2019)(Link)

314). Liuming Wei, Yonggang Li, Gaofeng Zhao, Qirong Zheng, Jingwen Li, and Zhi Zeng, Key factors in radiation tolerance of BCC metals under steady state, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM 455, 134-139 (2019)(Link)

313). Ting Jia, Zhi Zeng, Hari Paudel, David Senor, and Yuhua Duan, First-principles study of the surface properties of gamma-LiAlO2: Stability and tritium adsorption, J. Nucl. Mater. 522, 1-10 (2019)(Link)

312). Leilei Zhang, Ya Cheng, Xianlong Wang, Qiwei Hu, Zhi Zeng, Duanwei He, and Li Lei, High-pressure Raman spectroscopy of CeOCl: Observation of the isostructural phase transition, JOURNAL OF RAMAN SPECTROSCOPY 50, 1962-1968 (2019)(Link)

311). Xianlong Wang, Chunju Hou, Xiaohong Zheng, and Zhi Zeng, Stability of pyridine-like and pyridinium-like nitrogen in graphene, J. Phys.: Condens. Matter 31, 265403 (2019)(Link)

310). Shujuan Xu, Jin Yang, Huachao Jiang, Fuhai Su, and Zhi Zeng, Transient photoconductivity and free carrier dynamics in a monolayer WS2 probed by time resolved Terahertz spectroscopy, Nanotechlogy 30, 265706 (2019)(Link)

309). Xianlong Wang, Taku Tsuchiya, and Zhi Zeng, Effects of Fe and Al incorporations on the bridgmanite-postperovskite coexistence domain, COMPTES RENDUS GEOSCIENCE 351, 141-146 (2019)(Link)

308). Peng Jiang, Xixi Tao, Lili Kang, Hua Hao, Lingling Song, Jie Lan, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Spin current generation by thermal gradient in graphene/h-BN/graphene lateral heterojunctions, J. Phys. D: Appl. Phys. 52, 015303 (2019)(Link)

307). Panfei Tang, Qirong Zheng, Jingwen Li, Liuming Wei, Chuanguo Zhang, Yonggang Li, and Zhi Zeng, Cluster Dynamics Modeling with Spatial Correlations in Cascades, Chinese Journal of Computational Physics 36, 586-594 (2019)(Link)

306). Ya Cheng, Xianlong Wang, Jie Zhang, Kaishuai Yang, Caoping Niu, and Zhi Zeng, Superconductivity of boron-doped graphane under high pressure, RSC Advances 9, 7680-7686 (2019)(Link)

305). Kaishuai Yang, Chuanguo Zhang, Xiaohong Zheng, Xianlong Wang, and Zhi Zeng, The stability of graphene-based Mobius strip with vacancy and at high-temperature, INTERNATIONAL JOURNAL OF MODERN PHYSICS B 32, 1850350 (2018)(Link)

304). Xixi Tao, Peng Jiang, Lili Kang, Hua Hao, Lingling Song, Jie Lan, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Realizing fully spin polarized transport in graphene nanoribbons with design of van der Waals vertical heterostructure leads, J. Phys. D: Appl. Phys. 51, 385301 (2018)(Link)

303). Jie Zhang, Xianlong Wang, Kaishuai Yang, Ya Cheng, and Zhi Zeng, The polymerization of nitrogen in Li2N2 at high pressures, Sci. Rep. 8, 13144 (2018)(Link)

302). Kaishuai Yang, Xianlong Wang, Jie Zhang, Ya Cheng, Chuanguo Zhang, Zhi Zeng, and Haiqing Lin, Effects of vacancy defects on Fe properties incorporated in MgO, J. Phys.: Condens. Matter 30, 295701 (2018)(Link)

301). Li Lei, Leilei Zhang, Shangpan Gao, Qiwei Hu, Leiming Fang, Xiping Chen, Yuanhua Xia, Xianlong Wang, Hiroaki Ohfuji, Yohei Kojima, Simon Redfern, Zhi Zeng, Bo Chen, Duanwei He, and Tetsuo Irifune, Neutron diffraction study of the structural and magnetic properties of epsilon-Fe3N1.098 and epsilon-Fe2.322CO0.678N0.888, JOURNAL OF ALLOYS AND COMPOUNDS 752, 99-105 (2018)(Link)

300). Xiaoli Zhang, Miaomiao Han, Xiaohong Zheng, and Zhi Zeng, The suppression of Cu-related charge localized defects in Cu2ZnSnS4 thin film solar cells, SOLAR ENERGY MATERIALS AND SOLAR CELLS 180, 118-122 (2018)(Link)

299). Shuping Guo, Kaishuai Yang, Zhi Zeng, and Yongsheng Zhang, Influence of defect distribution on the thermoelectric properties of FeNbSb based materials, Phys. Chem. Chem. Phys. 20, 14441-14449 (2018)(Link)

298). Ya Cheng, Xianlong Wang, Jie Zhang, Kaishuai Yang, Chuanguo Zhang, Zhi Zeng, and Haiqin Lin, Investigation of iron spin crossover pressure in Fe-bearing MgO using hybrid functional, J. Phys.: Condens. Matter 30, 155403 (2018)(Link)

297). Leilei Zhang, Ya Cheng, Li Lei, Xianlong Wang, Qiwei Hu, Qiming Wang, Hiroaki Ohfuji, Yohei Kojima, Qiang Zhang, Zhi Zeng, Fang Peng, Zili Kou, Duanwei He, and Tetsuo Irifune, High-Pressure Synthesis of CeOCI Crystals and Investigation of Their Photoluminescence and Compressibility Properties, CRYSTAL GROWTH & DESIGN 18, 1843-1847 (2018)(Link)

296). Zongguo Wang, Xiaoyu Yang, Ligen Wang, Juan Wang, Mingming Zhang, Xushan Zhao, Jie Ren, and Zhi Zeng, CE Screen: An energy-based structure screening automatic workflow, Comp. Mater. Sci. 143, 55-62 (2018)(Link)

295). Xixi Tao, Lei Zhang, Xiaohong Zheng, Hua Hao, Xianlong Wang, Lingling Song, Zhi Zeng, and Hong Guo, h-BN/graphene van der Waals vertical heterostructure: a fully spin-polarized photocurrent generator, Nanoscale 10, 174-183 (2018)(Link)

294). Hua Hao, Ting Jia, Xiaohong Zheng, Lingling Song, and Zhi Zeng, Realizing bias-induced spin transition with high-spin Mn-II complexes at room temperature, JOURNAL OF MATERIALS CHEMISTRY C 5, 11598-11604 (2017)(Link)

293). Miaomiao Han, Zhi Zeng, Thomas Frauenheim, and Peter Deak, Defect physics in intermediate-band materials: Insights from an optimized hybrid functional, Phys. Rev. B 96, 165204 (2017)(Link)

292). Juan Wang, Xiaoyu Yang, Zhi Zeng, Xiaoli Zhang, Xushan Zhao, and Zongguo Wang, New methods for prediction of elastic constants based on density functional theory combined with machine learning, Comp. Mater. Sci. 138, 135-148 (2017)(Link)

291). Peng-Lai Gong, Bei Deng, Liang-Feng Huang, Liang Hu, Wei-Chao Wang, Da-Yong Liu, Xing-Qang Shi, Zhi Zeng, and Liang-Jian Zou, Robust and Pristine Topological Dirac Semimetal Phase in Pressured Two-Dimensional Black Phosphorus, J. Phys. Chem. C 121, 20931-20936 (2017)(Link)

290). Peng Jiang, Xixi Tao, Hua Hao, Lingling Song, Xiaohong Zheng, Lei Zhang, and Zhi Zeng, Tuning a zigzag SiC nanoribbon as a thermal spin current generator, 2D Materials 4, 035001 (2017)(Link)

289). Xia Liu, Jiaxing Li, Xiaohua Wu, Zhi Zeng, Xianlong Wang, Tasawar Hayat, and Xiaodong Zhang, Adsorption of carbon dots onto Al2O3 in aqueous: Experimental and theoretical studies, ENVIRONMENTAL POLLUTION 227, 31-38 (2017)(Link)

288). Zhe Zhao, Yonggang Li, Chuanguo Zhang, Guyue Pan, Panfei Tang, and Zhi Zeng, Effect of grain size on the behavior of hydrogen/helium retention in tungsten: a cluster dynamics modeling, Nuclear Fusion 57, 086020 (2017)(Link)

287). Miaomiao Han, Xiaoli Zhang, and Zhi Zeng, An investigation of Na-related defects in Cu2ZnSnSe4, Phys. Chem. Chem. Phys. 19, 17799-17804 (2017)(Link)

286). Guyue Pan, Yongsheng Zhang, Yonggang Li, Chuanguo Zhang, Zhe Zhao, and Zhi Zeng, Orientation-dependent behaviors of H dissolution and diffusion near W surfaces: A first-principles study, INTERNATIONAL JOURNAL OF MODERN PHYSICS C 28, 1750090 (2017)(Link)

285). Xiaohong Zheng, Xiaobin Chen, Lei Zhang, Liantuan Xiao, Suotang Jia, Zhi Zeng, and Hong Guo, Perfect spin and valley polarized quantum transport in twisted SiC nanoribbons, 2D Materials 4, 025013 (2017)(Link)

284). Ting Jia, Zhi Zeng, and H. Lin, Pressure-induced structural, magnetic and transport transitions in Sr2FeO3 from first-principles, AIP Advances 7, 055703 (2017)(Link)

283). Xiaoli Zhang, Miaomiao Han, Zhi Zeng, and Yuhua Duan, The role of Sb in solar cell material Cu2ZnSnS4, J. Mater. Chem. A 5, 6606-6612 (2017)(Link)

282). Hua Hao, Ting Jia, Xiaohong Zheng, and Zhi Zeng, Bias induced spin transitions of spin crossover molecules: the role of charging effect, Phys. Chem. Chem. Phys. 19, 7652-7658 (2017)(Link)

281). Sunchao Huang, Yongsheng Zhang, Xiaoli Zhang, Zongguo Wang, Xiaoyu Yang, and Zhi Zeng, Mechanical properties of zirconium-based random alloys: Alloying elements and composition dependencies, Comp. Mater. Sci. 127, 60-66 (2017)(Link)

280). Yonggang Li, Yang Yang, Michael Short, Zejun Ding, Zhi Zeng, and Ju Li, Ion radiation albedo effect: influence of surface roughness on ion implantation and sputtering of materials, Nuclear Fusion 57, 016038 (2017)(Link)

279). Tingting Li, Sunchao Huang, Xiaoli Zhang, and Zhi Zeng, Construction of high-throughput computation platform for random alloys (HCPRA) and its applications, Chinese Science Bulletin 62, 3894-3901 (2017)(Link)

278). Xiaoyu Yang, Juan Wang, Jie Ren, Jianlong Song, Zongguo Wang, Zhi Zeng, Xiaoli Zhang, Sunchao Huang, Ping Zhang, and Haiqing Lin, An Integrated High-throughput Computational Material Platform, Chinese Journal of Computational Physics 34, 697-704 (2017)(Link)

277). Hua Hao, XiaoHong Zheng, Ting Jia, Zhi Zeng, and IOP GP, Magnetic crossover realized by electrical methods, NATIONAL CONFERENCE ON THEORY OF MAGNETISM 827, 012003 (2017)(Link)

276). Ting Jia, Zhi Zeng, H. Lin, and IOP GP, The collinear up arrow up arrow down arrow down arrow magnetism driven ferroelectricity in double-perovskite multiferroics, NATIONAL CONFERENCE ON THEORY OF MAGNETISM 827, 012005 (2017)(Link)

275). Zhe Zhao, Yonggang Li, Chuanguo Zhang, and Zhi Zeng, Theoretical study of effects of grain boundaries on the radiation damage in iron and tungsten , Jouranl of Shenzhen University. Science and Engineering 34, 521-525 (2017)(Link)

274). Chuanguo Zhang, Xianlong Wang, Jie Zhang, Kaishuai Yang, Ya Cheng, Zhi Zeng, Xianming Zhou, and Haiqing Lin, Schottky defects induced effects on the behaviors of high velocity shock compression of MgO, RSC Advances 7, 45304-45310 (2017)(Link)

273). Ting Jia, Zhi Zeng, H. Lin, Yuhua Duan, and Paul Ohodnicki, First-principles study on the electronic, optical and thermodynamic properties of ABO(3) (A = La,Sr, B = Fe,Co) perovskites, RSC Advances 7, 38798-38804 (2017)(Link)

272). Peng Jiang, Xixi Tao, Hua Hao, Lingling Song, Xiaohong Zheng, and Zhi Zeng, Thermal spin current in zigzag silicene nanoribbons with sp(2)-sp(3) edges, RSC Advances 7, 28124-28129 (2017)(Link)

271). G. Pan, Y. Li, Y. Zhang, C. Zhang, Z. Zhao, and Z. Zeng, First-principles investigation of the orientation influenced He dissolution and diffusion behaviors on W surfaces, RSC Advances 7, 25789-25795 (2017)(Link)

270). Yu Xiao, Cheng Chang, Yanling Pei, Di Wu, Kunling Peng, Xiaoyuan Zhou, Shengkai Gong, Jiaqing He, Yongsheng Zhang, Zhi Zeng, and Li-Dong Zhao, Origin of low thermal conductivity in SnSe, Phys. Rev. B 94, 125203 (2016)(Link)

269). Yongsheng Zhang, Shiqiang Hao, Li-Dong Zhao, C. Wolverton, and Z. Zeng, Pressure induced thermoelectric enhancement in SnSe crystals, J. Mater. Chem. A 4, 12073-12079 (2016)(Link)

268). Sunchao Huang, Xiaoli Zhang, Yongsheng Zhang, Songjun Hou, Xiaoyu Yangi, and Zhi Zeng, Investigations of the mechanical properties of the Zr8Ti8 random alloy, INTERNATIONAL JOURNAL OF MODERN PHYSICS C 27, 1650076 (2016)(Link)

267). Hui Yang, Zhongbing Huang, Ting Jia, Xiaoli Zhang, and Zhi Zeng, Magnetic ordering and exchange striction stabilized geometric ferroelectricity in multiferroic AgCrS2, J. Phys.: Condens. Matter 28, 236002 (2016)(Link)

266). Xixi Tao, Hua Hao, Xianlong Wang, Xiaohong Zheng, and Zhi Zeng, Realizing stable fully spin polarized transport in SiC nanoribbons with dopant, Appl. Phys. Lett. 108, 233106 (2016)(Link)

265). Ling-Ping Xiao, Zhi Zeng, and Xiao-Jia Chen, Structural and electronic properties of solid naphthalene under pressure: density functional calculations, European Physical Journal B 89, 142 (2016)(Link)

264). Peng-Lai Gong, Da-Yong Liu, Kai-Shuai Yang, Zi-Ji Xiang, Xian-Hui Chen, Zhi Zeng, Shun-Qing Shen, and Liang-Jian Zou, Hydrostatic pressure induced three-dimensional Dirac semimetal in black phosphorus, Phys. Rev. B 93, 195434 (2016)(Link)

263). Jie Zhang, Cuong Manh, Balamurugan Balasubramanian, Bhaskar Das, David Sellmyer, Zhi Zeng, Kai-Ming Ho, and Cai-Zhuang Wang, Crystal structure and magnetic properties of new Fe3Co3X2 (X = Ti, Nb) intermetallic compounds, J. Phys. D: Appl. Phys. 49, 175002 (2016)(Link)

262). Xiaoli Zhang, Guoren Zhang, Ting Jia, Zhi Zeng, and H. Lin, alpha-K2AgF4: Ferromagnetism induced by the weak superexchange of different e(g) orbitals from the nearest neighbor Ag ions, AIP Advances 6, 055702 (2016)(Link)

261). Xiaohua Wu, Xiaoli Zhang, Xianlong Wang, and Zhi Zeng, Spin density waves predicted in zigzag puckered phosphorene, arsenene and antimonene nanoribbons, AIP Advances 6, 045318 (2016)(Link)

260). Guohua Zhong, Kinfai Tse, Yiou Zhang, Xiaoguang Li, Li Huang, Chunlei Yang, Junyi Zhu, Zhi Zeng, Zhenyu Zhang, and Xudong Xiao, Induced effects by the substitution of Zn in Cu(2)ZnSnXw4 (X=S and Se), THIN SOLID FILMS 603, 224-229 (2016)(Link)

259). Wei Fan, and Zhi Zeng, Quaternary sulphides Cu2Zn(Ti, Zr, Hf)S-4, the new type of photovoltaic materials, Acta Physica Sinica 65, 068801 (2016)(Link)

258). Ling-Ping Xiao, Guo-Hua Zhong, Zhi Zeng, and Xiao-Jia Chen, Theoretical study on structural and electronic properties of solid anthracene under high pressure by density functional theory, Molecular Physics 114, 283-289 (2016)(Link)

257). M. Han, X. Zhang, and Z. Zeng, Sn doping induced intermediate band in CuGaS2, RSC Advances 6, 110511-110516 (2016)(Link)

256). Shangpan Gao, Li Lei, Qiwei Hu, Leiming Fang, Xianlong Wang, Hiroaki Ohfuji, Yohei Kojima, Leilei Zhang, Lijie Tan, Zhi Zeng, Fang Peng, Duanwei He, and Tetsuo Irifune, High-Pressure Solid-State Metathesis Synthesis ofTernary Iron-Based Metal Nitrides, Chinese Journal of High Pressure Physics 30, 265-270 (2016)(Link)

255). Songjun Hou, Huaping Lei, and Zhi Zeng, Hydrogen influence on generalized stacking fault energies of Zr {0001} basal plane: a first-principles study, RSC Advances 6, 54371-54376 (2016)(Link)

254). Juan Wang, Xiaoyu Yang, Zongguo Wang, Xingyang Wang, Xiaoli Zhang, and Zhi Zeng, A high-throughput computational approach for SQS binary alloy design, Computer Engineering and Science 38, 401-410 (2016)(Link)

253). Xiaoli Zhang, Miaomiao Han, Zhi Zeng, and Hai Lin, The instability of S vacancies in Cu2ZnSnS4, RSC Advances 6, 15424-15429 (2016)(Link)

252). Wei-Jie Min, Hua Hao, Xian-Long Wang, Xiao-Hong Zheng, and Zhi Zeng, Chemical substitution assisted ion sensing with organic molecules: a case study of naphthalene, RSC Advances 6, 6191-6195 (2016)(Link)

251). Miaomiao Han, Xiaoli Zhang, Yongsheng Zhang, and Z. Zeng, The group VA element non-compensated n-p codoping in CuGaS2 for intermediate band materials, SOLAR ENERGY MATERIALS AND SOLAR CELLS 144, 664-670 (2016)(Link)

250). Tianhua Zou, Xiaoying Qin, Yongsheng Zhang, Xiaoguang Li, Zhi Zeng, Di Li, Jian Zhang, Hongxing Xin, Wenjie Xie, and Anke Weidenkaff, Enhanced thermoelectric performance of beta-Zn4Sb3 based nanocomposites through combined effects of density of states resonance and carrier energy filtering, Sci. Rep. 5, 17803 (2015)(Link)

249). Yong Li, Yang Yang, Michael Short, Ze Ding, Zhi Zeng, and Ju Li, IM3D: A parallel Monte Carlo code for efficient simulations of primary radiation displacements and damage in 3D geometry, Sci. Rep. 5, 18130 (2015)(Link)

248). Fan Wei, and Zeng Zhi, First-principles studies on the properties of Cu2ZnSnS4 grain-boundaries due to photovoltaic effect, Acta Physica Sinica 64, 238801 (2015)(Link)

247). C. Zhang, Y. Li, W. Zhou, L. Hu, and Z. Zeng, Anti-radiation mechanisms in nanoporous gold studied via molecular dynamics simulations, J. Nucl. Mater. 466, 328-333 (2015)(Link)

246). Ling-Ping Xiao, Zhi Zeng, and Xiao-Jia Chen, Absence of phase transformation of dense anthracene from Raman scattering, HIGH PRESSURE RESEARCH 35, 379-387 (2015)(Link)

245). Shengli Li, Chunjun Song, Xiaoying Qin, and Zhi Zeng, Densification and grain growth behavior of highly dense MgO ceramics in pressureless sintering, CERAMICS INTERNATIONAL 41, 10148-10151 (2015)(Link)

244). Liang-Feng Huang, and Zhi Zeng, Roles of Mass, Structure, and Bond Strength in the Phonon Properties and Lattice Anharmonicity of Single-Layer Mo and W Dichalcogenides, J. Phys. Chem. C 119, 18779-18789 (2015)(Link)

243). Ling-ju Guo, Zhi Zeng, and Tao He, From 1D chain to 3D network: A theoretical study on TiO2 low dimensional structures, J. Chem. Phys. 142, 224305 (2015)(Link)

242). Liang-Feng Huang, Peng-Lai Gong, and Zhi Zeng, Phonon properties, thermal expansion, and thermomechanics of silicene and germanene, Phys. Rev. B 91, 205433 (2015)(Link)

241). Peng Gong, Liang Huang, Xiao Zheng, Yong Zhang, and Zhi Zeng, Nonlocal and Local Electrochemical Effects of Doping Impurities on the Reactivity of Graphene, J. Phys. Chem. C 119, 10513-10519 (2015)(Link)

240). M. Zhang, M. Teng, F. Hao, Y. Yin, Z. Zeng, and X. Li, Effect of injected spins with different polarized orientations on the vortex phase transition in La0.7Sr0.3MnO3/La1.85Sr0.15CuO4 heterostructure, J. Appl. Phys. 117, 17E118 (2015)(Link)

239). Ting Jia, Zhi Zeng, X. Li, and H. Lin, The magnetic origin of multiferroic Y2CoMnO6, J. Appl. Phys. 117, 17E119 (2015)(Link)

238). Ning Wei, Xiaoli Zhang, Chuanguo Zhang, Songjun Hou, and Z. Zeng, First-principles investigations on the elastic and thermodynamic properties of cubic ZrO2 under high pressure, INTERNATIONAL JOURNAL OF MODERN PHYSICS C 26, 1550056 (2015)(Link)

237). C. Zhang, W. Zhou, Y. Li, Z. Zeng, and X. Ju, Primary radiation damage near grain boundary in bcc tungsten by molecular dynamics simulations, J. Nucl. Mater. 458, 138-145 (2015)(Link)

236). K. Yang, S. Li, J. Zhang, Z. Zeng, X. Qin, and X. Zhou, Phase transition of iron doped MgO under high pressure by first-principles study, INTERNATIONAL JOURNAL OF MODERN PHYSICS C 26, 1550020 (2015)(Link)

235). L. Hu, Y. Li, C. Zhang, and Z. Zeng, Cluster dynamics simulation of deuterium retention behaviors in irradiated beryllium, RSC Advances 5, 65750-65756 (2015)(Link)

234). Hua Hao, XiaoHong Zheng, Ting Jia, and Zhi Zeng, Room temperature memory device using single-molecule magnets, RSC Advances 5, 54667-54671 (2015)(Link)

233). Zhen-Xiang Dai, Gan-Hong Zheng, Bing Wang, Wei-Wei Wang, Yong-Qing Ma, and Zhi Zeng, First-principles calculations on spin-polarized transport properties of Mn4O4 cluster, RARE METALS 34, 45-50 (2015)(Link)

232). M. Zhang, M. Teng, F. Hao, Y. Yin, X. Li, and Z. Zeng, Influence of spin injection on the critical current density in La0.7Sr0.3MnO3/La1.85Sr0.15CuO4 heterostructure, AIP Advances 4, 127138 (2014)(Link)

231). Chun-Sheng Liu, Xiangfu Wang, Xiao-Juan Ye, Xiaohong Yan, and Zhi Zeng, Curvature and ionization-induced reversible hydrogen storage in metalized hexagonal B-36, J. Chem. Phys. 141, 194306 (2014)(Link)

230). Xin Huang, Hong Yu, Huiteng Tan, Jixin Zhu, Wenyu Zhang, Chengyuan Wang, Jun Zhang, Yuxi Wang, Yunbo Lv, Zhi Zeng, Dayong Liu, Jun Ding, Qichun Zhang, Madhavi Srinivasan, Pulickel Ajayan, Huey Hng, and Qingyu Yan, Carbon Nanotube-Encapsulated Noble Metal Nanoparticle Hybrid as a Cathode Material for Li-Oxygen Batteries, ADVANCED FUNCTIONAL MATERIALS 24, 6516-6523 (2014)(Link)

229). Jun Zhang, Chunsheng Liu, Xiaohong Zheng, Zhi Zeng, and Xin Ju, High-capacity hydrogen storage using Li-decorated Li2P sheet, CHEMICAL PHYSICS LETTERS 614, 129-135 (2014)(Link)

228). Rui-Ning Wang, Xiao-Hong Zheng, Hua Hao, and Zhi Zeng, First-Principles Analysis of Corrugations, Elastic Constants, and Electronic Properties in Strained Graphyne Nanoribbons, J. Phys. Chem. C 118, 23328-23334 (2014)(Link)

227). W. Zhou, C. Zhang, Y. Li, and Z. Zeng, Transport, dissociation and rotation of small self-interstitial atom clusters in tungsten, J. Nucl. Mater. 453, 202-209 (2014)(Link)

226). Xiao-Juan Ye, Chun-Sheng Liu, Wei Zhong, Zhi Zeng, and You-Wei Du, Metalized T graphene: A reversible hydrogen storage material at room temperature, J. Appl. Phys. 116, 114304 (2014)(Link)

225). X. Zheng, H. Hao, J. Lan, X. Wang, X. Shi, and Z. Zeng, First principles study on the electronic transport properties of C-60 and B-80 molecular bridges, J. Appl. Phys. 116, 073703 (2014)(Link)

224). Chun-Sheng Liu, Xiaojuan Ye, Xiangfu Wang, Xiaohong Yan, and Zhi Zeng, Quantum-size effect on the electronic and optical properties of hybrid TiO2/Au clusters, J. Chem. Phys. 141, 054301 (2014)(Link)

223). Liang Huang, Peng Gong, and Zhi Zeng, Correlation between structure, phonon spectra, thermal expansion, and thermomechanics of single-layer MoS2, Phys. Rev. B 90, 045409 (2014)(Link)

222). Liang Huang, Teng Cao, Peng Gong, and Zhi Zeng, Isotope effects on the vibrational, Invar, and Elinvar properties of pristine and hydrogenated graphene, Solid State Commun. 190, 5-9 (2014)(Link)

221). Peng Gong, Liang Huang, Xiao Zheng, Teng Cao, Ling Song, and Zhi Zeng, The mechanisms of impurity-impurity and impurity-matrix interactions in B/N-doped graphene, CHEMICAL PHYSICS LETTERS 605, 56-61 (2014)(Link)

220). Ting Jia, Xiaoli Zhang, Ting Liu, Fengren Fan, Zhi Zeng, X. Li, D. Khomskii, and Hua Wu, Rare case of magnetic Ag3+ ion: Double perovskite Cs2KAgF6, Phys. Rev. B 89, 245117 (2014)(Link)

219). Wang Zhou, Chuan Zhang, Yong Li, and Zhi Zeng, Creeping Motion of Self Interstitial Atom Clusters in Tungsten, Sci. Rep. 4, 5096 (2014)(Link)

218). Tengfei Cao, Xiaohong Zheng, Liangfeng Huang, Penglai Gong, and Zhi Zeng, Hydrogen-Coverage-Dependent Stark Effect in Bilayer Graphene and Graphene/BN Nanofilms, J. Phys. Chem. C 118, 10472-10480 (2014)(Link)

217). Ning Wei, Ting Jia, Xiaoli Zhang, Ting Liu, Z. Zeng, and XiaoYu Yang, First-principles study of the phase stability and the mechanical properties of W-Ta and W-Re alloys, AIP Advances 4, 057103 (2014)(Link)

216). Ting Liu, Hua Wu, Ting Jia, Xiaoli Zhang, Zhi Zeng, H. Lin, and X. Li, Dimensionality-induced insulator-metal crossover in layered nickelates Lan+1NinO2n+2 (n=2, 3, and infinity), AIP Advances 4, 047132 (2014)(Link)

215). Jie Zhang, Zhi Zeng, Hai-Qing Lin, and Yan-Ling Li, Pressure-induced planar N-6 rings in potassium azide, Sci. Rep. 4, 4358 (2014)(Link)

214). L. Feng, S. Yang, Y. Liu, Y. Yin, S. Dong, T. Jiang, X. Li, and Z. Zeng, Effects of magnetic electrode on the ferroelectric properties in heteroepitaxial BiFeO3/La0.625Ca0.375MnO3 thin films, J. Appl. Phys. 115, 094504 (2014)(Link)

213). Wei Fan, and Zhi Zeng, Magnetism of MgO nanoparticles, Acta Physica Sinica 63, 047503 (2014)(Link)

212). Wei Fan, and Zhi Zeng, Atomic and electronic structures of YBa2Cu3O7 [001], 1 tilt and twist grain boundaries, SUPERCONDUCTOR SCIENCE & TECHNOLOGY 27, 025007 (2014)(Link)

211). Wei Fan, Da-Yong Liu, and Zhi Zeng, Electronic and atomic structures of KFe2Se2 grain boundaries, PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS 497, 110-118 (2014)(Link)

210). J. Lan, X. Zheng, H. Hao, X. Wang, X. Shi, and Z. Zeng, Electrical switching in a Fe-thiacrown molecular device, J. Appl. Phys. 115, 013702 (2014)(Link)

209). Miaomiao Han, Xiaoli Zhang, and Z. Zeng, The investigation of transition metal doped CuGaS2 for promising intermediate band materials, RSC Advances 4, 62380-62386 (2014)(Link)

208). L. Song, X. Zheng, H. Hao, J. Lan, X. Wang, and Z. Zeng, Tuning the electron transport properties of boron-nitride nanoribbons with electron and hole doping, RSC Advances 4, 48212-48219 (2014)(Link)

207). Q. Wu, X. Zheng, X. Shi, J. Lan, H. Hao, and Z. Zeng, Electron transport enhanced by electrode surface reconstruction: a case study of C-60-based molecular junctions, RSC Advances 4, 44718-44725 (2014)(Link)

206). R. Wang, X. Zheng, J. Lan, X. Shi, and Z. Zeng, Structural, magnetic and transport properties of carbon chains sandwiched between zigzag graphene nanoribbons, RSC Advances 4, 9172-9177 (2014)(Link)

205). L. Song, X. Zheng, H. Hao, J. Lan, X. Wang, and Z. Zeng, Tuning the electronic and magnetic properties in zigzag boron nitride nanoribbons with carbon dopants, Comp. Mater. Sci. 81, 551-555 (2014)(Link)

204). Yan-Ling Li, Wei Luo, Xiao-Jia Chen, Zhi Zeng, Hai-Qing Lin, and Rajeev Ahuja, Formation of Nanofoam carbon and re-emergence of Superconductivity in compressed CaC6, Sci. Rep. 3, 3331 (2013)(Link)

203). Teng Cao, Liang Huang, Xiao Zheng, Wang Zhou, and Zhi Zeng, Adsorption configurations and scanning voltage determined STM images of small hydrogen clusters on bilayer graphene, J. Chem. Phys. 139, 194708 (2013)(Link)

202). Wei Fan, Liang-Jian Zou, and Zhi Zeng, Ferromagnetism on surface of YBa2Cu3O7 particle, PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS 492, 80-89 (2013)(Link)

201). Da-Yong Liu, Ying Guo, Xiao-Li Zhang, Jiang-Long Wang, Zhi Zeng, Hai-Qing Lin, and Liang-Jian Zou, Interlayer magnetic-frustration-driven quantum spin disorder in the honeycomb compound In3Cu2VO9, EPL 103, 47010 (2013)(Link)

200). J. Zhang, and Z. Zeng, ELECTRONIC AND OPTICAL PROPERTIES OF PERFECT MgO AND MgO WITH F CENTER UNDER HIGH PRESSURE, INTERNATIONAL JOURNAL OF MODERN PHYSICS C 24, 1350052 (2013)(Link)

199). Chun-Sheng Liu, Ran Jia, Xiao-Juan Ye, and Zhi Zeng, Non-hexagonal symmetry-induced functional T graphene for the detection of carbon monoxide, J. Chem. Phys. 139, 034704 (2013)(Link)

198). Xianlong Wang, Xiaohong Zheng, and Zhi Zeng, Ferromagnetic sandwich-like wires constructed with transition metals and anthracene, Appl. Phys. Lett. 103, 032404 (2013)(Link)

197). Hong-Mei Huang, Yan-Ling Li, and Zhi Zeng, Structural, elastic, and electronic properties of compressed ZnP2, PHYSICA B-CONDENSED MATTER 419, 112-115 (2013)(Link)

196). Yan-Ling Li, Wei Luo, Zhi Zeng, Hai-Qing Lin, Ho-Kwang Mao, and Rajeev Ahuja, Pressure-induced superconductivity in CaC2, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF 110, 9289-9294 (2013)(Link)

195). Ting Jia, Hua Wu, Xiaoli Zhang, Ting Liu, Zhi Zeng, and H. Lin, Pressure-induced spin-state and insulator-metal transitions in Sr3Fe2O5 from first principles, EPL 102, 67004 (2013)(Link)

194). W. Zhou, Y. Li, L. Huang, Z. Zeng, and X. Ju, Dynamical behaviors of self-interstitial atoms in tungsten, J. Nucl. Mater. 437, 438-444 (2013)(Link)

193). Teng Cao, Liang Huang, Xiao Zheng, Peng Gong, and Zhi Zeng, Understanding the stability and dynamical process of hydrogen trimers on graphene, J. Appl. Phys. 113, 173707 (2013)(Link)

192). Liang Huang, and Zhi Zeng, Lattice dynamics and disorder-induced contraction in functionalized graphene, J. Appl. Phys. 113, 083524 (2013)(Link)

191). Liang Huang, Guo Zhang, Xiao Zheng, Peng Gong, Teng Cao, and Zhi Zeng, Understanding and tuning the quantum-confinement effect and edge magnetism in zigzag graphene nanoribbon, J. Phys.: Condens. Matter 25, 055304 (2013)(Link)

190). Xiao-Juan Ye, Chun-Sheng Liu, Ran Jia, Zhi Zeng, and Wei Zhong, How does the boron concentration affect hydrogen storage in lithium decorated zero- and two-dimensional boron-carbon compounds?, Phys. Chem. Chem. Phys. 15, 2507-2513 (2013)(Link)

189). Y. Li, W. Zhou, L. Huang, Z. Zeng, and X. Ju, Cluster dynamics modeling of accumulation and diffusion of helium in neutron irradiated tungsten, J. Nucl. Mater. 431, 26-32 (2012)(Link)

188). R. Ning, Y. Li, W. Zhou, Z. Zeng, and X. Ju, Modeling D retention in W under D ions and neutrons irradiation, J. Nucl. Mater. 430, 20-26 (2012)(Link)

187). Lingju Guo, Xiaohong Zheng, Z. Zeng, and Chao Zhang, Spin orbital effect in lanthanides doped silicon cage clusters, CHEMICAL PHYSICS LETTERS 550, 134-137 (2012)(Link)

186). Ting Liu, Guoren Zhang, Xiaoli Zhang, Ting Jia, Zhi Zeng, and H. Lin, Electronic structure and magnetism of La4Ni3O8 from first principles, J. Phys.: Condens. Matter 24, 405502 (2012)(Link)

185). Liang Huang, Teng Cao, Peng Gong, Zhi Zeng, and Chao Zhang, Tuning the adatom-surface and interadatom interactions in hydrogenated graphene by charge doping, Phys. Rev. B 86, 125433 (2012)(Link)

184). J. Lan, X. Zheng, L. Song, R. Wang, and Z. Zeng, B, C and N adatoms effects on the transport properties in zigzag graphene nanoribbons, Solid State Commun. 152, 1635-1640 (2012)(Link)

183). X. Zheng, L. Huang, X. Wang, J. Lan, and Z. Zeng, Band gap engineering in armchair-edged graphene nanoribbons by edge dihydrogenation, Comp. Mater. Sci. 62, 93-98 (2012)(Link)

182). X. Zheng, X. Wang, L. Huang, H. Hao, J. Lan, and Z. Zeng, Stabilizing the ground state in zigzag-edged graphene nanoribbons by dihydrogenation, Phys. Rev. B 86, 081408 (2012)(Link)

181). X. Zheng, J. Lan, X. Wang, L. Huang, H. Hao, and Z. Zang, Orbital symmetry induced conductance switching in a graphene nanoribbon heterojunction with different edge hydrogenations, Appl. Phys. Lett. 101, 053101 (2012)(Link)

180). Yonggang Li, Wanghai Zhou, Liangfeng Huang, Ronghui Ning, Zhi Zheng, and Xin Ju, The Accumulation of He on a W Surface During keV-He Irradiation: Cluster Dynamics Modeling, PLASMA SCIENCE & TECHNOLOGY 14, 624-628 (2012)(Link)

179). R. Ning, Y. Li, W. Zhou, Z. Zeng, and X. Ju, AN IMPROVED CLUSTER DYNAMICS MODEL FOR HYDROGEN RETENTION IN TUNGSTEN, INTERNATIONAL JOURNAL OF MODERN PHYSICS C 23, 1250042 (2012)(Link)

178). Gaofeng Zhao, Yue Li, Chunsheng Liu, Yinliang Wang, Jianmin Sun, Yuzong Gu, Yuanxu Wang, and Zhi Zeng, Boron nitride substrate-induced reversible hydrogen storage in bilayer solid matrix via interlayer spacing, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 37, 9677-9687 (2012)(Link)

177). Liang-feng Huang, and Zhi Zeng, Patterning graphene nanostripes in substrate-supported functionalized graphene: A promising route to integrated, robust, and superior transistors, FRONTIERS OF PHYSICS 7, 324-327 (2012)(Link)

176). Y. Li, W. Zhou, R. Ning, L. Huang, Z. Zeng, and X. Ju, A Cluster Dynamics Model for Accumulation of Helium in Tungsten under Helium Ions and Neutron Irradiation, COMMUNICATIONS IN COMPUTATIONAL PHYSICS 11, 1547-1568 (2012)(Link)

175). Hua Hao, XiaoHong Zheng, RuiNing Wang, Zhi Zeng, and H. Lin, Spin-flip effect on transport properties of a Mn-3 molecule, J. Appl. Phys. 111, 07B303 (2012)(Link)

174). Xiaoli Zhang, Ting Jia, Ting Liu, Zhi Zeng, and H. Lin, The strong quasi-one-dimensional antiferromagnetism in a charge-transfer insulator: AgSO4, J. Appl. Phys. 111, 07E136 (2012)(Link)

173). Yue Li, Gaofeng Zhao, Chunsheng Liu, Yinliang Wang, Jianmin Sun, Yuzong Gu, Yuanxu Wang, and Zhi Zeng, The structural and electronic properties of Li-doped fluorinated graphene and its application to hydrogen storage, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 37, 5754-5761 (2012)(Link)

172). Da-Yong Liu, Ya-Min Quan, Zhi Zeng, and Liang-Jian Zou, A three-dimensional tight-binding model and magnetic instability of iron selenide KFe2Se2, PHYSICA B-CONDENSED MATTER 407, 1139-1145 (2012)(Link)

171). Lingju Guo, Xiaohong Zheng, Chunsheng Liu, Wanghuai Zhou, and Zhi Zeng, An ab initio study of cluster-assembled hydrogenated silicon nanotubes, COMPUTATIONAL AND THEORETICAL CHEMISTRY 982, 17-24 (2012)(Link)

170). Xiao-Xiao Sun, Yan-Ling Li, Guo-Hua Zhong, Hua-Ping Lu, and Zhi Zeng, The structural, elastic and electronic properties of BiI3: First-principles calculations, PHYSICA B-CONDENSED MATTER 407, 735-739 (2012)(Link)

169). Hua Hao, XiaoHong Zheng, LingLing Song, RuiNing Wang, and Zhi Zeng, Electrostatic Spin Crossover in a Molecular Junction of a Single-Molecule Magnet Fe-2, PHYSICAL REVIEW LETTERS 108, 017202 (2012)(Link)

168). Y. Li, W. Zhou, L. Huang, Z. Zeng, and X. Ju, Theoretical simulation of thermal behavior in transient heat loads testing of plasma-facing materials, FUSION ENGINEERING AND DESIGN 86, 2812-2820 (2011)(Link)

167). Wei Fan, and Zhi Zeng, The electronic structure of grain-boundary of YBa2Cu3O7 doped with 3d transition-metal atoms, PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS 471, 1606-1615 (2011)(Link)

166). R. Wang, X. Zheng, L. Song, and Z. Zeng, Ab initio study on the electronic transport properties of carbon nanotube intramolecular junctions, PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE 208, 2803-2808 (2011)(Link)

165). Lingju Guo, Xiaohong Zheng, and Zhi Zeng, Transition metal encapsulated hydrogenated silicon nanotubes: Silicon-based half-metal, Phys. Lett. A 375, 4209-4213 (2011)(Link)

164). Liang Huang, Xiao Zheng, Guo Zhang, Long Li, and Zhi Zeng, Understanding the Band Gap, Magnetism, and Kinetics of Graphene Nanostripes in Graphane, J. Phys. Chem. C 115, 21088-21097 (2011)(Link)

163). Liang Huang, Mei Ni, and Zhi Zeng, The diffusion of hydrogen monomers on hole-doped graphitic lattices: over-barrier transition and quantum tunneling, J. Phys.: Condens. Matter 23, 435007 (2011)(Link)

162). L. Song, X. Zheng, R. Wang, H. Hao, and Z. Zeng, Electron transport in metallic carbon nanotubes with multiple B and N dopants, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 44, 411-415 (2011)(Link)

161). He Lin, and Z. Zeng, Structure and Magnetic Properties of LiFePO4 Under Pressure, IEEE TRANSACTIONS ON MAGNETICS 47, 3817-3820 (2011)(Link)

160). Wei Fan, and Z. Zeng, The modulation and reconstruction of a BiO layer of cuprate Bi2212, SUPERCONDUCTOR SCIENCE & TECHNOLOGY 24, 105007 (2011)(Link)

159). Jin-rong Zhu, Li-jie Qian, Jing-guo Hu, Lan Zhou, and Zhi Zeng, Electronic structures and magnetoresistance of Co/Cu/Ni/Cu superlattices with different Orientations, PHYSICA B-CONDENSED MATTER 406, 3446-3449 (2011)(Link)

158). J. Zhang, Y. Li, H. Lin, and Z. Zeng, Pressure-induced structural phase transition in wide-gap molecular solid CF4, CHEMICAL PHYSICS LETTERS 512, 223-226 (2011)(Link)

157). Liang Huang, Mei Ni, Guo Zhang, Wang Zhou, Yong Li, Xiao Zheng, and Zhi Zeng, Modulation of the thermodynamic, kinetic, and magnetic properties of the hydrogen monomer on graphene by charge doping, J. Chem. Phys. 135, 064705 (2011)(Link)

156). M. Liu, X. Qin, C. Liu, and Z. Zeng, Enhanced thermoelectric power factor with impurity-induced resonant level, Appl. Phys. Lett. 99, 062112 (2011)(Link)

155). Liang Huang, Mei Ni, Yong Li, Wang Zhou, Xiao Zheng, Ling Guo, and Zhi Zeng, The thermodynamic and kinetic properties of hydrogen dimers on graphene, SURFACE SCIENCE 605, 1489-1496 (2011)(Link)

154). R. Wang, X. Zheng, L. Song, and Z. Zeng, First-principles study on electron transport of carbon dumbbells C-60-C-n-C-60, J. Chem. Phys. 135, 044703 (2011)(Link)

153). Hua Hao, XiaoHong Zheng, ZhenXiang Dai, and Zhi Zeng, Gate-induced switching in single-molecule magnet (MnCuII)-Cu-III, J. Appl. Phys. 110, 023702- 1 (2011)(Link)

152). Lin He, and Zeng Zhi, Structural, electronic, and magnetic properties of CrN under high pressure, CHINESE PHYSICS B 20, 077102 (2011)(Link)

151). Xiaoli Zhang, Guoren Zhang, Ting Jia, Ying Guo, Zhi Zeng, and H. Lin, KAgF3: Quasi-one-dimensional magnetism in three-dimensional magnetic ion sublattice, Phys. Lett. A 375, 2456-2459 (2011)(Link)

150). Ting Jia, Hua Wu, Guoren Zhang, Xiaoli Zhang, Ying Guo, Zhi Zeng, and Hai-Qing Lin, Ab initio study of the giant ferroelectric distortion and pressure-induced spin-state transition in BiCoO3, Phys. Rev. B 83, 174433 (2011)(Link)

149). Hui An, Chun-sheng Liu, Zhi Zeng, Chao Fan, and Xin Ju, Li-doped B2C graphene as potential hydrogen storage medium, Appl. Phys. Lett. 98, 173101 (2011)(Link)

148). Ting Jia, Guoren Zhang, Xiaoli Zhang, Ying Guo, Zhi Zeng, and H. Lin, Magnetic frustration in alpha-NaMnO2 and CuMnO2, J. Appl. Phys. 109, 07E102 (2011)(Link)

147). Ying Guo, Guoren Zhang, Xiaoli Zhang, Ting Jia, and Zhi Zeng, Orbitally driven spin-singlet state in LiVS2, J. Appl. Phys. 109, 07E145 (2011)(Link)

146). Hui An, Chun-Sheng Liu, and Zhi Zeng, Radial deformation-induced high-capacity hydrogen storage in Li-coated zigzag boron nanotubes, Phys. Rev. B 83, 115456 (2011)(Link)

145). Xiaoli Zhang, Guoren Zhang, Ting Jia, Ying Guo, and Zhi Zeng, ELECTRONIC STRUCTURE AND OPTICAL PROPERTIES OF A PHOTOLUMINESCENT TANTALITE: EuKNaTaO5, INTERNATIONAL JOURNAL OF MODERN PHYSICS C 22, 263-269 (2011)(Link)

144). He Lin, Yan-ling Li, Z. Zeng, Xiao-jia Chen, and H. Lin, Structural, electronic, and dynamical properties of methane under high pressure, J. Chem. Phys. 134, 064515 (2011)(Link)

143). X. Zheng, X. Wang, Z. Dai, and Z. Zeng, Tuning the transport properties of a (C-60)(2) bridge with electron and hole dopings, J. Chem. Phys. 134, 044708 (2011)(Link)

142). R. Wang, X. Zheng, Z. Dai, H. Hao, L. Song, and Z. Zeng, Anchoring group effects in molecular devices: An ab initio study on the electronic transport of a carbon-dimer, Phys. Lett. A 375, 657-660 (2011)(Link)

141). Chun-Sheng Liu, Hui An, Ling-Ju Guo, Zhi Zeng, and Xin Ju, Theoretical realization of cluster-assembled hydrogen storage materials based on terminated carbon atomic chains, J. Chem. Phys. 134, 024522 (2011)(Link)

140). Chun-Sheng Liu, Hui An, and Zhi Zeng, Titanium-capped carbon chains as promising new hydrogen storage media, Phys. Chem. Chem. Phys. 13, 2323-2327 (2011)(Link)

139). Liang Huang, Mei Ni, Xiao Zheng, Wang Zhou, Yong Li, and Zhi Zeng, Ab Initio Simulations of the Kinetic Properties of the Hydrogen Monomer on Graphene, J. Phys. Chem. C 114, 22636-22643 (2010)(Link)

138). Guohua Zhong, Yanling Li, Zhuang Li, and Zhi Zeng, Ground state properties of perovskite and post-perovskite CaRuO3 Ferromagnetism reduction, SOLID STATE SCIENCES 12, 2003-2009 (2010)(Link)

137). Ting Jia, Hua Wu, Guoren Zhang, Xiaoli Zhang, Ying Guo, Zhi Zeng, and H. Lin, Spin states of Co ions in La1.5Ca0.5CoO4 from first principles, Phys. Rev. B 82, 205107 (2010)(Link)

136). X. Zheng, L. Song, R. Wang, H. Hao, L. Guo, and Z. Zeng, Electronic structures and transverse electrical field effects in folded zigzag-edged graphene nanoribbons, Appl. Phys. Lett. 97, 153129 (2010)(Link)

135). Xianlong Wang, Xiaohong Zheng, Meiyan Ni, Liangjian Zou, and Zhi Zeng, Theoretical investigation of Mobius strips formed from graphene, Appl. Phys. Lett. 97, 123103 (2010)(Link)

134). Wei Fan, Y. Li, J. Wang, L. Zou, and Z. Zeng, T-c map and superconductivity of simple metals at high pressure, PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS 470, 696-702 (2010)(Link)

133). Wei Fan, Jiang-Long Wang, Liang-Jian Zou, and Zhi Zeng, Non-Adiabatic Effects of Superconductor Silane under High Pressure, Chin. Phys. Lett. 27, 087402 (2010)(Link)

132). Sam Zhang, Wiping Cai, Guang Fei, and Zhi Zeng, Selected Peer-Reviewed Articles from 6th International Conference on Materials Processing, Properties and Performance (MP3-2007), JOURNAL OF NANOSCIENCE AND Nanotechlogy 10, 5333-5334 (2010)(Link)

131). Yuhong Zhou, and Zhi Zeng, A Time-Dependent Density Functional Theory Study on the Absorption Spectra of Cu-n Clusters, JOURNAL OF NANOSCIENCE AND Nanotechlogy 10, 5404-5407 (2010)(Link)

130). Meiyan Ni, and Zhi Zeng, Chemisorption and Diffusion of Hydrogen Atoms on Single-Walled Carbon Nanotubes, JOURNAL OF NANOSCIENCE AND Nanotechlogy 10, 5408-5412 (2010)(Link)

129). Fang-Ying Zhang, Z. Zeng, and J. You, The Electronic and Optical Properties of Al2O3, MO, and MAl2O4 (M = Zn, Mg), JOURNAL OF NANOSCIENCE AND Nanotechlogy 10, 5475-5478 (2010)(Link)

128). Gao-Feng Zhao, Jian-Min Sun, Zhi Zeng, and Yu-Zong Gu, Absorption Spectroscopic Properties of AgSiO Cluster: A Time-Dependent Density Functional Theory Study, JOURNAL OF NANOSCIENCE AND Nanotechlogy 10, 5479-5482 (2010)(Link)

127). Yong Lei, Gao-Feng Zhao, and Zhi Zeng, The Electronic Structure of Silver Clusters, JOURNAL OF NANOSCIENCE AND Nanotechlogy 10, 5483-5489 (2010)(Link)

126). L. Song, X. Zheng, R. Wang, and Z. Zeng, Dangling Bond States, Edge Magnetism, and Edge Reconstruction in Pristine and B/N-Terminated Zigzag Graphene Nanoribbons, J. Phys. Chem. C 114, 12145-12150 (2010)(Link)

125). Yanling Li, Zhi Zeng, and Haiqing Lin, Structural, elastic, electronic and dynamical properties of OsB and ReB: Density functional calculations, CHEMICAL PHYSICS LETTERS 492, 246-250 (2010)(Link)

124). H. Hao, X. Zheng, Z. Dai, and Z. Zeng, Spin-filtering transport and switching effect of MnCu single-molecule magnet, Appl. Phys. Lett. 96, 192112 (2010)(Link)

123). G. Zhang, X. Zhang, T. Jia, Z. Zeng, and H. Lin, Intrachain antiferromagnetic interaction and Mott state induced by spin-orbit coupling in Sr3NiIrO6, J. Appl. Phys. 107, 09E120 (2010)(Link)

122). Meiyan Ni, Liangfeng Huang, Lingju Guo, and Zhi Zeng, Hydrogen storage in Li-doped charged single-walled carbon nanotubes, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 35, 3546-3549 (2010)(Link)

121). Chun-Sheng Liu, and Zhi Zeng, Boron-tuned bonding mechanism of Li-graphene complex for reversible hydrogen storage, Appl. Phys. Lett. 96, 123101 (2010)(Link)

120). X. Zheng, X. Wang, T. Abtew, and Z. Zeng, Building Half-Metallicity in Graphene Nanoribbons by Direct Control over Edge States Occupation, J. Phys. Chem. C 114, 4190-4193 (2010)(Link)

119). X. Zheng, I. Rungger, Z. Zeng, and S. Sanvito, Effects induced by single and multiple dopants on the transport properties in zigzag-edged graphene nanoribbons, Phys. Rev. B 80, 235426 (2009)(Link)

118). Xianlong Wang, Zhi Zeng, Hyojun Ahn, and Guoxiu Wang, First-principles study on the enhancement of lithium storage capacity in boron doped graphene, Appl. Phys. Lett. 95, 183103 (2009)(Link)

117). C. Liu, Y. Li, Y. Xu, X. Wang, and Z. Zeng, Theoretical investigations of LaOFePn (Pn = P, As and Sb), PHYSICA B-CONDENSED MATTER 404, 3242-3245 (2009)(Link)

116). Yan-Ling Li, Guo-Hua Zhong, and Zhi Zeng, All-electron study of ultra-incompressible superhard material ReB2: structural and electronic properties, CHINESE PHYSICS B 18, 4437-4442 (2009)(Link)

115). Yan-Ling Li, and Zhi Zeng, Potential ultra-incompressible material ReN: First-principles prediction, Solid State Commun. 149, 1591-1595 (2009)(Link)

114). Meiyan Ni, and Zhi Zeng, Density functional study of hydrogen adsorption and dissociation on small Pd-n (n=1-7) clusters, JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM 910, 14-19 (2009)(Link)

113). X. Zheng, R. Wang, L. Song, Z. Dai, X. Wang, and Z. Zeng, Impurity induced spin filtering in graphene nanoribbons, Appl. Phys. Lett. 95, 123109 (2009)(Link)

112). X. Wang, M. Ni, Z. Zeng, and H. Lin, Investigation of pressure effects on MnxGe1-x, JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 321, 2575-2577 (2009)(Link)

111). X. Wang, M. Ni, Z. Zeng, and H. Lin, Effects of hydrogen impurities on Ge1-xMnx semiconductors, EPL 87, 47001 (2009)(Link)

110). X. Zheng, G. Zhang, Z. Zeng, Victor Garcia-Suarez, and Colin Lambert, Effects of antidots on the transport properties of graphene nanoribbons, Phys. Rev. B 80, 075413 (2009)(Link)

109). Yanling Li, and Zhi Zeng, FIRST-PRINCIPLES STUDY OF THE STRUCTURAL, ELECTRONIC AND OPTICAL PROPERTIES OF MgSiO3 AT HIGH PRESSURE, INTERNATIONAL JOURNAL OF MODERN PHYSICS C 20, 1093-1101 (2009)(Link)

108). Ting Jia, Guoren Zhang, Zhi Zeng, and H. Lin, Orbitally relieved magnetic frustration in NaVO2, Phys. Rev. B 80, 045103 (2009)(Link)

107). Liang-Feng Huang, Yan-Ling Li, Mei-Yan Ni, Xian-Long Wang, Guo-Ren Zhang, and Zhi Zeng, Lattice dynamics of hydrogen-substituted graphene systems, Acta Physica Sinica 58, 0-0 (2009)(Link)

106). Long-Long Li, Wen Xu, and Zhi Zeng, Formalism of the transfer matrix and its application to III/V semicondutor quantum well systems, Acta Physica Sinica 58, 0-0 (2009)(Link)

105). Yong Xu, Xian-Long Wang, and Zhi Zeng, First principles study of neutral and charged small tungsten clusters, Acta Physica Sinica 58, 0-0 (2009)(Link)

104). Xiao-Hong Zheng, Zhen-Xiang Dai, Xian-Long Wang, and Zhi Zeng, Effects of B and N doping on spin polarized transport in graphene nanoribbons, Acta Physica Sinica 58, 0-0 (2009)(Link)

103). C. Liu, and Z. Zeng, Ionization-induced enhancement of hydrogen storage in metalized C2H4 and C5H5 molecules, Phys. Rev. B 79, 245419 (2009)(Link)

102). Yanling Li, and Zhi Zeng, New potential super-incompressible phase of ReN2, CHEMICAL PHYSICS LETTERS 474, 93-96 (2009)(Link)

101). Xiaohong Zheng, Zhenxiang Dai, and Zhi Zeng, The size effects of electrodes in molecular devices: an ab initio study on the transport properties of C-60, J. Phys.: Condens. Matter 21, 145502 (2009)(Link)

100). Wen Yang, and Zhi Zeng, Structure and Spectrum of Binary Classic Systems Confined in a Parabolic Trap, Chin. Phys. Lett. 26, 045204 (2009)(Link)

99). X. Wang, M. Ni, Z. Zeng, and H. Lin, Effects of hydrogen impurities on MnxSi(1-x) semiconductors, J. Appl. Phys. 105, 07C512 (2009)(Link)

98). G. Zhang, L. Zou, Z. Zeng, and H. Lin, Magnetic and electronic properties of alpha-NaMnO2, J. Appl. Phys. 105, 07E512 (2009)(Link)

97). A. Wright, Junfeng Liu, Zhongshui Ma, Z. Zeng, W. Xu, and C. Zhang, Thermodynamic properties of graphene nanoribbons under zero and quantizing magnetic fields, MICROELECTRONICS JOURNAL 40, 716-718 (2009)(Link)

96). H. Hao, X. Shi, and Z. Zeng, Theoretical demonstration of symmetric I-V curves in asymmetric molecular junction of monothiolate alkane, MICROELECTRONICS JOURNAL 40, 773-775 (2009)(Link)

95). W. Xu, Z. Zeng, A. Wright, C. Zhang, J. Zhang, and T. Lu, Exchange-induced band hybridization in InAs/GaSb based type II and broken-gap quantum well systems, MICROELECTRONICS JOURNAL 40, 809-811 (2009)(Link)

94). L. Li, W. Xu, Z. Zeng, A. Wright, C. Zhang, J. Zhang, Y. Shi, and T. Lu, Terahertz band-gap in InAs/GaSb type-II superlattices, MICROELECTRONICS JOURNAL 40, 812-814 (2009)(Link)

93). L. Li, W. Xu, Z. Zeng, A. Wright, C. Zhang, J. Zhang, and Y. Shi, Mid-infrared absorption by short-period InAs/GaSb type II superlattices, MICROELECTRONICS JOURNAL 40, 815-817 (2009)(Link)

92). Y. Zhou, Z. Zeng, and X. Ju, The structural and electronic properties of CumAgn (m plus n=6) clusters, MICROELECTRONICS JOURNAL 40, 832-834 (2009)(Link)

91). A. Wright, G. Wang, W. Xu, Z. Zeng, and C. Zhang, The spin-orbit interaction enhanced terahertz absorption in graphene around the K point, MICROELECTRONICS JOURNAL 40, 857-859 (2009)(Link)

90). M. Ni, Z. Zeng, and X. Ju, First-principles study of metal atom adsorption on the boron-doped carbon nanotubes, MICROELECTRONICS JOURNAL 40, 863-866 (2009)(Link)

89). Wen Yang, Kwinten Nelissen, Minghui Kong, Zhi Zeng, and F. Peeters, Structure of binary colloidal systems confined in a quasi-one-dimensional channel, PHYSICAL REVIEW E 79, 041406 (2009)(Link)

88). G. Zhang, Z. Zeng, Varani BA, Palermo BE, and G Bastard, New methods for enhancing ZT value of nanowires, 16TH INTERNATIONAL CONFERENCE ON ELECTRON DYNAMICS IN SEMICONDUCTORS, 193, 012110 (2009)(Link)

87). Mei-Yan Ni, Xian-Long Wang, and Zhi Zeng, Interaction of hydrogen molecules on Ni-doped single-walled carbon nanotube, CHINESE PHYSICS B 18, 357-362 (2009)(Link)

86). Wen YANG, and Zhi ZENG, Structure and Spectrum of Binary Classic Systems Confined in a Parabolic Trap, Chinese Physics Letters 26, 152-155 (2009)(Link)

85). Guohua Zhong, Yao Wang, Zhenxiang Dai, Jianglong Wang, and Zhi Zeng, Oxygen vacancy configuration of delta-Bi2O3: an ab initio study, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 246, 97-101 (2009)(Link)

84). Guohua Zhong, Jianglong Wang, and Zhi Zeng, The doping effects in delta-Bi2O3 oxide ionic conductor, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 245, 2737-2742 (2008)(Link)

83). Yan-Ling Li, and Zhi Zeng, Structural, Elastic and Electronic Properties of ReO2, Chin. Phys. Lett. 25, 4086-4089 (2008)(Link)

82). Yangling Li, and Zhi Zeng, Elastic properties of transition metal dioxides: XO2 (X = Ru, Rh, Os, and Ir), INTERNATIONAL JOURNAL OF MODERN PHYSICS C 19, 1269-1275 (2008)(Link)

81). G. Zhong, J. Lwang, and Z. Zeng, Electronic and magnetic structures of 4f in Ga1-xGdxN, J. Phys.: Condens. Matter 20, 295221 (2008)(Link)

80). H. Dong, W. Xu, Z. Zeng, T. Lu, and F. Peeters, Quantum and transport conductivities in monolayer graphene, Phys. Rev. B 77, 235402 (2008)(Link)

79). Ling-ju Guo, Gao-feng Zhao, Yu-zong Gu, Xia Liu, and Zhi Zeng, Density-functional investigation of metal-silicon cage clusters MSin (M = Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn; n=8-16), Phys. Rev. B 77, 195417 (2008)(Link)

78). C. Yang, W. Xu, J. Zhang, Z. Zeng, C. Zhang, and C. Tang, Broadband optical absorption in a two-dimensional electron gas in the presence of spin-orbit interaction and high magnetic fields, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 40, 1896-1898 (2008)(Link)

77). C. Yang, W. Xu, J. Zhang, Z. Zeng, and C. Zhang, Exchange-enhanced spin splitting in a two-dimensional electron gas in the presence of spin-orbit interaction and magnetic fields, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 40, 1979-1981 (2008)(Link)

76). D. Beaven, J. Fulcher, C. Yang, Z. Zeng, W. Xu, and C. Zhang, Photo absorption in spintronic multilayer systems, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 40, 2138-2140 (2008)(Link)

75). X. Wei, W. Xu, J. Zhang, Z. Zeng, and C. Zhang, Two-colour infrared absorption in InAs/GaSb-based type II and broken-gap quantum well systems, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 40, 1069-1071 (2008)(Link)

74). F. Gao, D. Beaven, J. Fulcher, C. Yang, Z. Zeng, W. Xu, and C. Zhang, Thermodynamic properties of two-dimensional semiconductors with spin-orbit coupling, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 40, 1454-1456 (2008)(Link)

73). W. Xu, P. Folkes, G. Gumbs, Z. Zeng, and C. Zhang, Electronic subband structure of InAs/GaSb-based type II and broken-gap quantum well systems, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 40, 1536-1538 (2008)(Link)

72). X. Wang, Z. Dai, and Z. Zeng, Search for ferromagnetism in SnO2 doped with transition metals (V, Mn, Fe, and Co), J. Phys.: Condens. Matter 20, 045214 (2008)(Link)

71). Yan-hong Zhou, Xiao-hong Zheng, Ying Xu, and Zhao Zeng, First-principles study on the differences between the equilibrium conductance of carbon and silicon atomic wires, J. Phys.: Condens. Matter 20, 045225 (2008)(Link)

70). Gao-feng Zhao, Li-li Zhi, Ling-ju Guo, and Zhi Zeng, The structural and electronic properties of Ag-adsorbed (SiO2)(n) (n=1-7) clusters, J. Chem. Phys. 127, 234705 (2007)(Link)

69). X. Wei, W. Xu, and Z. Zeng, Two-colour mid-infrared absorption in an InAs/GaSb-based type II and broken-gap quantum well, J. Phys.: Condens. Matter 19, 506209 (2007)(Link)

68). Gao-Feng Zhao, Jian-Min Sun, and Zhi Zeng, Absorption spectra and electronic structures of AumAgn (m+n=8) clusters, CHEMICAL PHYSICS 342, 267-274 (2007)(Link)

67). Yan-Bin Qiao, Yan-Ling Li, Guo-Hua Zhong, Zhi Zeng, and Xiao-Ying Qin, Anisotropic properties of TaS2, CHINESE PHYSICS 16, 3809-3814 (2007)(Link)

66). Fang-Ying Zhang, Jian-Qiang You, Zhi Zeng, and Guo-Hua Zhong, The effect of electronic orbital interactions on p-type doping tendency in ZnO series: First-principles calculations, CHINESE PHYSICS 16, 3815-3819 (2007)(Link)

65). Xingqiang Shi, Zhenxiang Dai, and Zhi Zeng, Electron transport in self-assembled monolayers of thiolalkane: Symmetric I-V curves and Fano resonance, Phys. Rev. B 76, 235412 (2007)(Link)

64). Wen Yang, Minghui Kong, M. Milosevic, Zhi Zeng, and F. Peeters, Two-dimensional binary clusters in a hard-wall trap: Structural and spectral properties, PHYSICAL REVIEW E 76, 041404 (2007)(Link)

63). X. Shi, Z. Dai, G. Zhong, X. Zheng, and Z. Zeng, Spin-polarized transport in carbon nanowires inside semiconducting carbon nanotubes, J. Phys. Chem. C 111, 10130-10134 (2007)(Link)

62). X. Wang, Z. Zeng, X. Zheng, and H. Lin, First-principles investigations of Co- and Fe-doped SnO2, J. Appl. Phys. 101, 09H104 (2007)(Link)

61). Guohua Zhong, Jianglong Wang, Zhi Zeng, Xiaohong Zheng, and Haiqing Lin, Induced effects by the substitution of Mg in MgCNi3, J. Appl. Phys. 101, 09G520 (2007)(Link)

60). Yan-Bin Qiao, Guo-Hua Zhong, Di Li, Jiang-Long Wang, Xiao-Ying Qin, and Zhi Zeng, Strongly correlated effect in TiS2, Chin. Phys. Lett. 24, 1050-1053 (2007)(Link)

59). Ying Xu, and Zhi Zeng, Electronic structure study of NaCo2O4 by LAPW method, PHYSICA B-CONDENSED MATTER 391, 389-392 (2007)(Link)

58). Z. Dai, X. Shi, X. Zheng, X. Wang, and Z. Zeng, Ab initio investigations of the transport properties of a Ge-7 cluster, Phys. Rev. B 75, 155402 (2007)(Link)

57). Ying Xu, Xingqiang Shi, Zhi Zeng, Zhao Zeng, and Baowen Li, Conductance oscillation and quantization in monatomic Al wires, J. Phys.: Condens. Matter 19, 056010 (2007)(Link)

56). X. Wei, W. Xu, and Z. Zeng, Sub-terahertz photoconduction induced by interlayer transition in an InAs/GaSb-based type II and broken-gap quantum well system, J. Phys.: Condens. Matter 19, 026216 (2007)(Link)

55). Ying Xu, and Zhi Zeng, Ground state property of LiV2O4, Chin. Phys. Lett. 24, 184-186 (2007)(Link)

54). C. Yang, C. Zhang, Wen Xu, Z. Zeng, and Stutzmann BE, Light scattering in an electron-hole double quantum well in the presence of spin-orbit interaction, PHYSICA STATUS SOLIDI C - CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 4, 4, 445-0 (2007)(Link)

53). G. Zhang, Z. Zeng, and Stutzmann BE, The electronic structure of a Bi/Sb superlattice nanowire, PHYSICA STATUS SOLIDI C - CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 4, 4, 448-0 (2007)(Link)

52). X. Wei, W. Xu, Z. Zeng, C. Zhang, and Stutzmann BE, Photocurrent induced by intersubband transition in a type II and broken-gap quantum well system, PHYSICA STATUS SOLIDI C - CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 4, 4, 544-0 (2007)(Link)

51). Yan-hong Zhou, Xiao-hong Zheng, Ying Xu, and Zhao Zeng, Current rectification by asymmetric molecules: An ab initio study, J. Chem. Phys. 125, 244701 (2006)(Link)

50). G. Zhao, Y. Lei, and Z. Zeng, Absorption spectra of small silver clusters Ag-n (n=4, 6, 8): A TDDFT study, CHEMICAL PHYSICS 327, 261-268 (2006)(Link)

49). Yan-Hong Zhou, Xiao-Hong Zheng, Ying Xu, Zhao-Yang Zeng, and Zhi Zeng, Effects of relative orientation of molecules on electron transport in molecular devices, Chin. Phys. Lett. 23, 2609-2612 (2006)(Link)

48). X. Shi, Z. Dai, X. Zheng, and Z. Zeng, Ab initio electron transport study of carbon and boron-nitrogen nanowires, JOURNAL OF PHYSICAL CHEMISTRY B 110, 16902-16907 (2006)(Link)

47). W. Xu, Z. Zeng, F. Lu, and C. Zhang, Fast-electron optical spectrum of a two-dimensional electron gas in the presence of the Rashba effect, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 34, 272-275 (2006)(Link)

46). C. Yang, W. Xu, Z. Zeng, F. Lu, and C. Zhang, Optical spectrum of a two-dimensional hole gas in the presence of spin-orbit interaction, Phys. Rev. B 74, 075321 (2006)(Link)

45). Xiaohong Zheng, Xingqiang Shi, Zhenxiang Dai, and Zhi Zeng, Transport properties of the Au-32 cluster with fullerene symmetry, Phys. Rev. B 74, 085418 (2006)(Link)

44). C. Yang, W. Xu, Z. Zeng, and C. Tang, Spin-splitting enhanced by many-body effects in a two-dimensional electron gas in the presence of the Rashba spin-orbit interaction, J. Phys.: Condens. Matter 18, 6201-6212 (2006)(Link)

43). C. Yang, A. Wright, F. Gao, C. Zhang, Z. Zeng, and W. Xu, Two colour plasmon excitation in an electron-hole bilayer structure controlled by the spin-orbit interaction (vol 88, pg 223102, 2006), Appl. Phys. Lett. 89, 029902 (2006)(Link)

42). G. Zhao, and Z. Zeng, Geometrical and electronic structures of AumAgn (2 <= m plus n <= 8), J. Chem. Phys. 125, 014303 (2006)(Link)

41). DW Yuan, and Z Zeng, Magnetic and hyperfine properties of Fe-8 molecule, JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 301, 265-270 (2006)(Link)

40). C. Yang, A. Wright, F. Gao, C. Zhang, Z. Zeng, and W. Xu, Two color plasmon excitation in an electron-hole bilayer structure controlled by the spin-orbit interaction, Appl. Phys. Lett. 88, 223102 (2006)(Link)

39). C. Yang, W. Xu, Z. Zeng, C. Tang, and C. Zhang, Exchange-enhanced spin-splitting in a two-dimensional electron gas in the presence of the Rashba spin-orbit interaction, PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES 32, 363-366 (2006)(Link)

38). J. Wang, Z. Zeng, and H. Lin, Generalized susceptibility and superconductivity in CeMIn5(M=Co,Rh,Ir) and PuCoGa5, J. Appl. Phys. 99, 08M505 (2006)(Link)

37). V. Anisimov, A. Shorikov, A. Lukoyanov, J. Wang, and Z. Zeng, Studying charge ordering and parameters of exchange interaction in NaxCoO2, PHYSICS OF METALS AND METALLOGRAPHY 101, 255-260 (2006)(Link)

36). L. Finkel'shtein, I. Nekrasov, A. Lukoyanov, E. Kurmaev, V. Anisimov, S. Kucas, A. Kyniene, A. Moewes, J. Wang, and Z. Zeng, The origin of an elastic line in the L-3 x-ray emission spectrum of metallic manganese, PHYSICS OF THE SOLID STATE 48, 420-426 (2006)(Link)

35). VI Anisimov, MA Korotin, IA Nekrasov, AS Mylnikova, AV Lukoyanov, JL Wang, and Z Zeng, The role of transition metal impurities and oxygen vacancies in the formation of ferromagnetism in Co-doped TiO2, J. Phys.: Condens. Matter 18, 1695-1704 (2006)(Link)

34). ZX Dai, XQ Shi, XH Zheng, and Z Zeng, Effect of gating on the transport properties of a Si-4 cluster, Phys. Rev. B 73, 045411 (2006)(Link)

33). ZX Dai, XH Zheng, XQ Shi, and Z Zeng, Effects of contact geometry on transport properties of a Si-4 cluster, Phys. Rev. B 72, 205408 (2005)(Link)

32). DW Yuan, W Xu, Z Zeng, and F Lu, Optical spectrum of a spin-split two-dimensional electron gas, Phys. Rev. B 72, 033320 (2005)(Link)

31). DW Yuan, Y Wang, and Z Zeng, Geometric, electronic, and bonding properties of AuNM (N=1-7, M=Ni, Pd, Pt) clusters, J. Chem. Phys. 122, 114310 (2005)(Link)

30). XQ Shi, XH Zheng, ZX Dai, Y Wang, and Z Zeng, Changes of coupling between the electrodes and the molecule under external bias bring negative differential resistance, JOURNAL OF PHYSICAL CHEMISTRY B 109, 3334-3339 (2005)(Link)

29). Y Xu, JL Wang, and Z Zeng, Hybridization and magnetic ground states in heavy fermion compound CeRhIn5, Chin. Phys. Lett. 22, 460-462 (2005)(Link)

28). XH Zheng, W Zheng, YD Wei, Z Zeng, and J Wang, Thermoelectric transport properties in atomic scale conductors, J. Chem. Phys. 121, 8537-8541 (2004)(Link)

27). XH Zheng, Y Xu, Z Zeng, and E Baggio-Saltovitch, Magnetic properties of MgCNi3-xFex by the first-principles study, PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS 408, 154-156 (2004)(Link)

26). JL Wang, Z Zeng, and QQ Zheng, Electronic structure and chemical bonding of ternary silicides superconductor with A1B(2)-type structure, PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS 408, 264-265 (2004)(Link)

25). Y Xu, and Z Zeng, The magnetic ground state and anisotropic property of UCoGa and UCoAl, PHYSICA C-SUPERCONDUCTIVITY AND ITS APPLICATIONS 408, 651-652 (2004)(Link)

24). DW Yuan, and Z Zeng, Saturated adsorption of CO and coadsorption of CO and O-2 on Au-N(-) (N=2-7) clusters, J. Chem. Phys. 120, 6574-6584 (2004)(Link)

23). LJ Zou, JL Wang, and Z Zeng, Electronic structure and states in two-dimensional triangular cobalt oxides: The role of electronic correlation, Phys. Rev. B 69, 132505 (2004)(Link)

22). JL Wang, Z Zeng, QQ Zheng, and HQ Lin, Electronic structure of heavy fermion superconductor CeMIn5 (M=Co,Rh,Ir), J. Appl. Phys. 93, 6891-6893 (2003)(Link)

21). YS Zhang, and Z Zeng, Interaction between Cs and Fe, J. Appl. Phys. 93, 7255-7257 (2003)(Link)

20). JL Wang, Y Xu, Z Zeng, QQ Zheng, and HQ Lin, Electronic structure of MgCNi3-xTMx (TM=Cu,Co,Mn), J. Appl. Phys. 91, 8504-8506 (2002)(Link)

19). JL Wang, Z Zeng, and QQ Zheng, The electronic and magnetic behavior of low-dimensional double-exchange materials, JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 226, 1048-1050 (2001)(Link)

18). SH Wei, Z Zeng, JQ You, XH Yan, and XG Gong, A density-functional study of small titanium clusters, J. Chem. Phys. 113, 11127-11133 (2000)(Link)

17). JW Liu, Z Zeng, QQ Zheng, and HQ Lin, Effective transfer integrals for the Jahn-Teller distortion in LaMnO3, Phys. Rev. B 60, 12968-12973 (1999)(Link)

16). JW Liu, Z Zheng, QQ Zheng, HQ Lin, and HK Wong, Hydrostatic pressure effect in La1-xCaxMnO3, J. Appl. Phys. 85, 5426-5428 (1999)(Link)

15). Z Zeng, D Guenzburger, and DE Ellis, Electronic structure, spin couplings, and hyperfine properties of nanoscale molecular magnets, Phys. Rev. B 59, 6927-6937 (1999)(Link)

14). H Wu, Z Zeng, and QQ Zheng, Influences of a non-spherical charge density upon the electronic structure of magnetic compounds, Solid State Commun. 111, 403-407 (1999)(Link)

13). M Qiu, XY Zhou, M Jiang, PL Cao, and Z Zeng, Ammonia adsorption and saturation on small Si cluster surfaces: a full-potential linear-muffin-tin-orbital molecular-dynamics study, Phys. Lett. A 245, 430-434 (1998)(Link)

12). D Guenzburger, DE Ellis, and Z Zeng, First-principles calculations of Mossbauer hyperfine parameters for solids and large molecules, HYPERFINE INTERACTIONS 113, 25-36 (1998)(Link)

11). JW CAI, YB FENG, HL LUO, Z ZENG, and QQ ZHENG, THE EFFECT OF MN ON THE MAGNETIC-PROPERTIES OF YFE2, J. Appl. Phys. 76, 7043-7045 (1994)(Link)

10). Z ZENG, QQ ZHENG, and WY LAI, 1ST-PRINCIPLES CALCULATION OF MAGNETOCRYSTALLINE ANISOTROPY FOR RARE-EARTH IRON TERNARY COMPOUNDS, Phys. Rev. B 49, 6741-6745 (1994)(Link)

9). Z ZENG, QG ZHENG, WY LAI, and CY PAN, ELECTRONIC-STRUCTURE AND MAGNETIC-PROPERTIES OF R2FE17NX (X=0,3,4) AND R2FE17CX (X=0,3), (R=SM,ND), J. Appl. Phys. 73, 6916-6918 (1993)(Link)

8). JW CAI, HL LUO, Z ZENG, and QQ ZHENG, SELF-CONSISTENT CLUSTER CALCULATIONS OF LOCAL MAGNETIC-PROPERTIES OF NONEQUILIBRIUM CRYSTALLINE FCC CU-FE AND FCC AG-FE ALLOYS, J. Phys.: Condens. Matter 4, 8813-8822 (1992)(Link)

7). QQ ZHENG, Z ZENG, WY LAI, ZQ LI, and CY PAN, THE INFLUENCE OF AL ON THE ELECTRONIC-STRUCTURE AND MAGNETIC-PROPERTIES OF DOPED MNBI WITH HUGE ENHANCEMENT OF KERR ROTATION, JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 104, 1019-1020 (1992)(Link)

6). Z ZENG, QQ ZHENG, WY LAI, and CY PAN, ELECTRONIC-STRUCTURE AND MAGNETIC-PROPERTIES OF R2FE17N3, JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS 104, 1157-1158 (1992)(Link)

5). Z ZENG, and QQ ZHENG, A CLUSTER APPROACH FOR INTERFACE ELECTRONIC-STRUCTURES IN A CU FE SYSTEM, PHYSICA STATUS SOLIDI B-BASIC RESEARCH 169, 345-350 (1992)(Link)

4). Zhi Zeng, Qingqi Zheng, and Wuyan Lai, Calculated electronic structure and magnetic properties of a new ternary rare-earth-iron nitride R2Fe（17）N3, Chinese Physics Letters 9, 262-262 (1992)(Link)

3). H RUSHAN, ZZ GAN, W PAN, Z ZENG, and QQ ZHENG, THE COVALENCE CORRECTIONS ON IONIC MODEL TOTAL ENERGY FOR YBA2CU3O7, PHYSICA C 185, 1659-1660 (1991)(Link)

2). ZQ LI, HL LUO, WY LAI, Z ZENG, and QQ ZHENG, ELECTRONIC-STRUCTURE AND MAGNETIC-PROPERTIES OF MNBI(AL,ND), Solid State Commun. 79, 791-794 (1991)(Link)

1). Z ZENG, QQ ZHENG, and RS HAN, EFFECT OF OXYGEN DEFICIENCIES AND THE SUBSTITUTION OF FLUORINE ON THE ELECTRONIC STATES IN YBA2CU3O7+/-DECTAT SUPERCONDUCTORS, Solid State Commun. 65, 39-42 (1988)(Link)