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 曾雉博士,研究员,博士生导师,固体物理研究所副所长,专业方向为计算物理和计算材料科学。承担国家自然科学基金(重点)项目,承担中国科学院方向性项目(子课题负责人),负责中国科学院超级计算环境合肥分中心项目建设。1983年毕业于四川大学,1999年获中国科学院固体物理研究所理学博士学位,同年获得中国科学院院长奖学金优秀奖。自1994年起至1999年作为高级访问学者在巴西国际物理研究中心工作,随后又多次在巴西、意大利、美国、香港等国家和地区执行短期合作项目。2000年起历任固体所物质计算科学研究室副主任、主任,2003年起兼职管理研究院物质科学计算中心,2008年任固体所科研项目办主任,20098月任固体所副所长,20149月连任固体所副所长。

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+UDFT+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:zzeng@theory.issp.ac.cn
电话:0551-65591407  传真:0551-65591434

发表论文: 

234). 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 (2017). (Link)

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

232). Miaomiao Han, Zhi Zeng*, Thomas Frauenheim and Peter Deák*, Defect physics in intermediate band semiconductors: insights from an optimized hybrid functional, Phys. Rev. B 96, 165204 (2017).(Link)

231). Hua Hao, Ting Jia, Xiaohong Zheng, and Zhi Zeng*, Realizing bias-induced spin transition with high-spin MnII complexes at room temperature, J. Mater. Chem. C 5, 11598-11604 (2017). (Link)

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

229). G.Y. Pan, Y.S. Zhang, Y.G. Li, C.G. Zhang, Z. Zhao, Z. 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).

228).  Z. Zhao, Y.G. Li*, C.G. Zhang, G.Y. Pan, P.F. Tang and Z. Zeng*, Effects of grain size on the behavior of hydrogen/helium retention in tungsten: A cluster dynamics modeling, Nucl. Fusion 57, 086020 (2017). (Link)

 227). P. Jiang, X.X. Tao, H. Hao, L.L. Song, X.H. Zheng*, L. Zhang* and Z. Zeng, Tuning a zigzag SiC nanoribbon as a thermal spin current generator, 2D Materials 4, 035001(2017).(Link)

226). G.Y. Pan, Y.G. Li*, Y.S. Zhang, C.G. Zhang, Z. Zhao, Z. Zeng*,  First-principles investigation of orientations influenced He dissolution and diffusion behaviors in W surfaces. RSC Advances 7, 25789 (2017). (Link)

225). P. Jiang, X.X. Tao, H. Hao, L.L. Song, *X.H. Zheng, and Z. Zeng, Thermal spin current in  zigzag silicene nanoribbons with sp2-sp3 edges, RSC Advances 7, 28124-28129(2017).(Link)

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

223). 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 (2017).(Link)

222). 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,Computational Materials Science 127, 60-66(2017).(Link)

221). 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 Materials4, 025013 (2017)(Link).  

220). Yonggang Li, Yang Yang, Michael P. Short, Zejun Ding, Zhi Zeng and Ju Li, Ion radiation albedo effect: influence of surface roughness on ion implantation and sputtering of materials, Nucl. Fusion57, 016038(2017)(Link)

219). 赵哲, 李永钢, 张传国, 曾雉*,  铁和钨中晶界对材料辐照损伤影响的理论模拟深圳大学学报理工版 34, 521-525 (2017). Link)

218). M. M. Han,X. L. Zhangand Z. Zeng*, Sn doping induced intermediate band in CuGaS2RSC Advances 6,  110511(2016). [PDF]

217). 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]

216). 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(2016).[PDF]

215). Jie Zhang, Manh Cuong Nguyen, Balamurugan Balasubramanian,Bhaskar Das, David J Sellmyer, Zhi Zeng, Kai-Ming Hoand Cai-Zhuang Wang*Crystal structure and magnetic properties of new Fe3Co3X2(X = Ti, Nb) intermetallic Compounds,J. Phys. D: Appl. Phys. 49, 175002(2016).[PDF]

214). Xiaohua Wu, Xiaoli Zhang, Xianlong Wang, and Zhi Zeng*; Spin density waves predicted in zigzag puckered phosphorene, arsenene and antimonene nanoribbons, AIP Advances6, 045318 (2016). [PDF]

213). P.L. Gong, D.Y. Liu*, K.S. Yang, Z.J. Xiang, X.H. Chen, Z. Zeng, S.Q. Shen, and L.J. Zou*;Hydrostatic pressure induced three-dimensional Dirac semimetal in black phosphorus, Phys. Rev. B 93, 195434(2016). [PDF]

212). 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). [PDF]

211). X.L. Zhang, G.R.Zhang, T. Jia, Z. Zeng* and H. Q. Lin; α-K2AgF4: Ferromagnetism induced by the weak superexchange of different eg orbitals from the nearest neighbor Ag ions, AIP Advances6, 055702(2016).[PDF]

210). X.L. Zhang, M.M. Han, Z. Zeng* and H. Q. Lin; The instability of S vacancies in Cu2ZnSnS4,RSC Advances 6, 15424(2016).[PDF]

209). W. Fan(范巍), Z. Zeng(曾雉); 四元硫化物Cu2Zn(Ti,Zr,Hf)S4: 一类新颖光伏材料物理学报  65, 068801 (2016). [PDF]

208). S. C. Huang, X. L. Zhang, Y. S. Zhang, S. J. Hou, X. Y. Yang, Z. Zeng*; Investigations of the mechanical properties of the Zr8Ti8 random alloy, International Journal of Modern Physics C 27, 7(2016).[PDF]

207). M. M. Han, X. L. Zhang, Y. S. Zhang, Z. Zeng*The group VA element non-compensated n-p codoping in CuGaS2 for intermediate band materials,Solar Energy Materials & Solar Cells144, 664 (2016). [PDF] 

206). W. J.  Min, H. Hao, X. L. Wang, X. H. Zheng*, Z. Zeng, Chemical  substitution assisted ion sensing with organic molecules: a case study of  naphthalene,RSC Advances 6, 6191(2016). [PDF]

205). Tianhua Zou,Xiaoying Qin*, Yongsheng Zhang*, Xiaoguang Li, Zhi Zeng, Di Li,Jian Zhang, Hongxing Xin, Wenjie Xie, and Anke Weidenkaff; Enhanced thermoelectricperformance of β-Zn4Sb3based nanocomposites through combined effects of density ofstates resonance and carrier energy filtering, Scientific Reports5(8):439-23(2016). [PDF]

 204). K. S. Yang, S. L. Li, J. Zhang, Z. Zeng*, X. Y. Qin, X. M. Zhou, Phase transition of iron doped MgO under high pressure by first-principles study, International Journal of Modern Physics C26, 1550020 (2015). 

 203). T. Jia, Z. Zeng*, X. G. Li, and H. Q. Lin, The magnetic origin of multiferroic Y2CoMnO6, J. Appl. Phys. 117, 17E119(2015). 

 202). P. L. Gong, L. F. Huang, X. H. Zheng, Y. S. Zhang, and Z. Zeng*, Nonlocal and Local Electrochemical Effects of Doping Impurities on the Reactivity of Graphene, J. Phys. Chem. C119, 10513-10519(2015). 

 201). L. F. Huang, P. L. Gong, and Zhi Zeng*, Phonon properties, thermal expansion, and thermomechanics of silicene and germanene, Phys. Rev. B91, 205433 (2015). 

 200). C. G. Zhang, W. H. Zhou, Y. G. Li, Z. Zeng*, X. Ju, Primary radiation damage near grain boundary in bcc tungsten by molecular dynamics simulations, Journal of Nuclear Materials458, 138(2015). 

 199). W. H. Zhou, C. G. Zhang, Y. G. Li, Z. Zeng*, Transport, dissociation and rotation of small self-interstitial atom clusters in tungsten, Journal of Nuclear Materials453, 202(2014). 

 198). N. Wei, T. Jia, X. L. Zhang, T. Liu, Z. Zeng*, and X. Y. Yang, First-principles study of the phase stability and the mechanical properties of W-Ta and W-Re alloys, AIP Advances4, 057103(2014). 

 197). T. Liu, H. Wu*, T. Jia, X. L. Zhang, Z. Zeng*, H. Q. Lin, and X. G. Li, Dimensionality-induced insulator-metal crossover in layered nickelates La n+1NinO2n+2 (n = 2, 3, and∞), AIP advances4, 047132 (2014). 

 196). M. M. Han, X. L. Zhang, Z. Zeng*, The investigation of transition metal doped CuGaS2for promising intermediate band materials, RSC Adv. 4, 62380(2014). 

 195). T. Jia, X. L. Zhang, T. Liu, F. R. Fan, Z. Zeng*, X. G. Li, D. I. Khomskii, and H. Wu, Rare case of magnetic Ag3+ ion: Double perovskite Cs2KAgF6, Physical Review B89, 245117(2014). 

 194). W. H. Zhou, C. G. Zhang, Y. G. Li, and Zhi Zeng*, Creeping Motion of Self Interstitial Atom Clusters in Tungsten, SCIENTIFIC REPORTS4, 5096(2014). 

 193). L. L. Song, X. H. Zheng*, H. Hao, J. Lan, X. L. Wang and Z. Zeng, Tuning the electron transport properties of bonron-nitride nanoribbons with electron and hole doping, RSC Advances4, 48212 (2014). 

 192). R. N. Wang, X. H. Zheng*, H. Hao and Z. Zeng*, First-Principles Analysis of Corrugations, Elastic Constants, and Electronic Properties in Strained Graphyne Nanoribbons, J. Phys. Chem. C118, 23328(2014). 

 191). Q. Q. Wu, X. H. Zheng, X. Q. Shi*, J. Lan, H. Hao and Z. Zeng*, Electron transport enhanced by electrode surface reconstruction: a case study of C60-based molecular junctions, RSC Adv. 4, 44718 (2014). 

 190). X. H. Zheng*, H. Hao, J. Lan, X. L. Wang, X. Q. Shi and Z. Zeng, First principles study on the electronic transport properties of C60and B80molecular bridges, J. Appl. Phys. 116, 073703 (2014). 

 189). J. Zhang, C. S. Liu, X. H. Zheng, Z. Zeng* and X. Ju, High-capacity hydrogen storage using Li-decorated Li2P sheet, Chem. Phys. Lett. 614, 129-135(2014). 

 188). T. F. Cao, X. H. Zheng, P. L. Gong, and Z. Zeng*, Hydrogen-Coverage-Dependent Stark Effect in Bilayer Graphene and Graphene/BN Nanofilms, J. Phys. Chem. C118, 10472-10480 (2014). 

 187). L. F. Huang, P. L. Gong, and Z. Zeng*, Correlation between structure, phonon spectra, thermal expansion, and thermomechanics of single-layer MoS2, PHYSICAL REVIEW B90, 045409 (2014). 

 186). L. F. Huang, T. F. Cao, P. L. Gong, and Z. Zeng*, Isotope effects on the vibrational, Invar, and Elinvar properties of pristine and hydrogenated graphene, Solid State Communications190 (2014) 5-9. [Suppementary Information] 

 185). P. L. Gong, L. F. Huang, X. H. Zheng, T. F. Cao, L. L. Song, Z. Zeng*, The mechanisms of impurity-impurity and impurity-matrix interactions in B/N-doped graphene, Chemical Physics Letters605, 56 (2014). 

 184). J. Zhang, Z. Zeng*, H. Q. Lin, and Y. L. Li, Pressure-induced planar N6rings in potassium azide, SCIENTIFIC REPORTS4, 4358(2014). 

 183). R. N. Wang, X. H. Zheng, J. Lan, X. Q. Shi, and Z. Zeng, Structural, magnetic and transport properties of carbon chains sandwiched between zigzag graphene nanoribbons, RSC Advances4, 9172-9177(2014). 

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

 181). W. Fan, D. Y. Liu, and Z. Zeng, Electronic and atomic structures of KFe2Se2grain boundaries, Physica C497, 110 (2014). 

 180). W. Fan, and Z. Zeng, Atomic and electronic structures of YBa2Cu3O7[001] [010] tilt and twist grain Boundaries, Supercond. Sci. Technol. 27, 025007 (2014). 

 179). L. L. Song, X. H. Zheng*, H. Hao, J. Lanb, X. L. Wang, and Z. Zeng, Tuning the electronic and magnetic properties in zigzag boron nitride nanoribbons with carbon dopants, Computational Materials Science81, 551(2014). 

 178). J. Zhang, X. H. Zheng, C. S. Liu, and Z. Zeng*, Probing the Chemical Bonding and Electron Structure of the Benzoate model for Fe-MoF-5, MRS Proceedings1548, mrss13-1548-n01-07(2013) 

 177). X. H. Zheng, J. Lan, H. Hao, and Z. Zeng, Application of GPU Acceleration in First Principles Transport Calculations, E-Science Technology & Application4, 90-96(2013). 

 176). 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 C24, 1350052 (2013). 

 175). T. Jia, H. Wu*, X. L. Zhang, T. Liu, Z. Zeng* and H. Q. Lin, Pressure-induced spin-state and insulator-metal transitions in Sr3Fe2O5 from first principles, Europhys. Lett. 102, 67004 (2013). 

 174). T. F. Cao, L. F. Huang, X. H. Zheng, W. H. Zhou and Z. Zeng*, Adsorption configurations and scanning voltage determined STM images of small hydrogen clusters on bilayer-graphene, J. Chem. Phys139, 194708 (2013). 

 173). T. F. Cao, L. F. Huang, X. H. Zheng, P. L. Gong and Z. Zeng*, Understanding the stability and dynamical process of hydrogen trimers on graphene, J. Appl. Phys113, 173707 (2013). 

 172). D. Y. Liu, Y. Guo, X. L. Zhang, J. L. Wang, Z. Zeng, H. Q. Lin, and L. J. Zou*, Interlayer magnetic-frustration–driven quantum spin disorder in the honeycomb compound In3Cu2VO9, Europhys. Lett. 103, 47010 (2013). 

 171). X. L. Wang, X. H. Zheng, and Z. Zeng*, Ferromagnetic sandwich-like wires constructed with transition metals and anthracene, Appl. Phys. Lett. 103, 032404 (2013). 

 170). W. Fan*, L. J. Zou and Z. Zeng, Ferromagnetism on surface of YBa2Cu3O7particle, Physica C492, 80 (2013). 

 169). W. H. Zhou, Y. G. Li, L. F. Huang, Z. Zeng*, and X. Ju, Dynamical Behaviors of Self-interstitial Atoms in Tungsten, Journal of Nuclear Materials437, 438–444(2013). 

 168). L. F. Huang, G. R. Zhang, X. H. Zheng, P. L. Gong, T. F. Cao, and Z. Zeng*, Understanding and tuning the quantum-confinement effect and edge magnetism in zigzag graphene nanoribbon, J. Phys. : Condens. Matter25, 055304(2013). 

 167). L. F. Huang, and Z. Zeng*, Lattice dynamics and disorder-induced contraction in functionalized graphene, JOURNAL OF APPLIED PHYSICS113, 083524 (2013). 

 166). Y. L. Li, W. Luo, X. J. Chen, Z. Zeng, H. Q. Lin, and Rajeev Ahuja, Formation of Nanofoam carbon and re-emergence of Superconductivity in compressed CaC6, SCIENTIFIC REPORTS| 3 : 3331 | DOI: 10. 1038/srep03331 

 165). Y. L. Li, W. Luo, Z. Zeng, H. Q. Lin, H. k. Mao, and R. Ahuja, Pressure-induced superconductivity in CaC2, PNAS 110, 9289 (2013). (at www. pnas. org/cgi/doi/10. 1073/pnas. 1307384110) 

 164). T. Liu, G. R. Zhang, X. L. Zhang, T. Jia, Z. Zeng*, and H Q Lin, Electronic structure and magnetism of La4Ni3O8from first principles, J. Phys. : Condens. Matter24, 405502(2012). 

 163). L. J. Guo, X. H. Zheng, Zhi Zeng*, and C. Zhang, Spin orbital effect in lanthanides doped silicon cage clusters, Chemical Physics Letters550, 134(2012). 

 162). L. F. Huang, T. F. Cao, P. L. Gong, Z. Zeng*, and C. Zhang, Tuning the adatom-surface and interadatom interactions in hydrogenated graphene by charge doping, PHYSICAL REVIEW B86, 125433 (2012). 

 161). Y. G. Li, W. H. Zhou, L. F. Huang, R. H. Ning, Z. Zeng* and X. Ju, The Accumulation of He on a W Surface During keV-He Irradiation: Cluster Dynamics Modeling, Plasma Sci. Technol. 14(7), 624(2012). 

 160). Y. G. Li, W. H. Zhou, L. F. Huang, Z. Zeng* and X. Ju, Cluster dynamics modeling of accumulation and diffusion of helium in neutron irradiated tungsten, Journal of Nuclear Materials431, 26(2012). 

 159). X. H. Zheng*, X. L. Wang, L. F. Huang, H. Hao, J. Lan, and Z. Zeng*, Stabilizing the ground state in zigzag-edged graphene nanoribbons by dihydrogenation, Phys. Rev. B86, 081408(R) (2012). 

 158). J. Lan, X. H. Zheng*, L. L. Song, R. N. Wang, and Z. Zeng*, B, C and N adatoms effects on the transport properties in zigzag graphene nanoribbons, Solid State Communications152, 1635 (2012). 

 157). X. H. Zheng*, L. F. Huang, X. L. Wang, J. Lan, and Z. Zeng, Bandgap engineering in armchair-edged graphene nanoribbons by edge dihydrogenation, Computational Materials Science62, 93 (2012). 

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

 155). R. H. Ning, Y. G. Li, W. H. Zhou, Z. Zeng*, and X. Ju, Modeling D retention in W under D ions and neutrons irradiation, Journal of Nuclear Materials430, 20(2012). 

 154). R. H. Ning, Y. G. Li, W. H. Zhou, Z. Zeng*, and X. JU, An improved cluster dynamics model for hydrogen retention in tungsten, International Journal of Modern Physics C23, 1250042 (2012). 

 153). X. L. Zhang, T. Jia, T. Liu, Z. Zeng*, and H. Q. Lin, The strong quasi-one-dimensional antiferromagnetism in a charge-transfer insulator: AgSO4, Journal of Applied Physics111, 07E136(2012). 

 152). D. Y. Liu, Y. M. Quan, Z. Zeng, and L. J. Zou*, A Three-Dimensional Tight-Binding Model and Magnetic Instability of iron selenide KFe2Se2, PhysicaB407, 1139(2012). 

 151). L. J. Guo, X. H. Zheng, C. S Liu, W. H. Zhou, and Zhi Zeng*, An ab initio study of cluster-assembled hydrogenated silicon nanotubes, Computational and Theoretical Chemistry982, 17(2012). 

 150). Y. G. Li, W. H. Zhou, R. H. Ning, L. F. Huang, Z. Zeng* and X. Ju, A Cluster Dynamics Model for Accumulation of Helium in Tungsten under Helium Ions and Neutron Irradiation, Commun. Comput. Phys. 11, 1547(2012). 

 149). H. Hao, X. H. Zheng, R. N. Wang, Z. Zeng*, and H. Q. Lin, Spin-flip effect on transport properties of a MN3molecule, J. Appl. Phys. 111, 07B303(2012). 

 148). H. Hao, X. H. Zheng, L. L Song, R. N. Wang, and Z. Zeng*, Electrostatic spin crossover in a molecular junction of a single-molecule magnet Fe2, Phys. Rev. Lett. 108, 017202(2012). 

 147). L. F. Huang, and Z. Zeng, Patterning graphene nanostripes in substrate-supported functionalized graphene: A promising route to integrated, robust, and superior transistors, Frontiers of Physics7, 324(2012). Selected byFrontiers of PhysicsVol. 7 No. 3 as Back Cover. [Back Cover] 

 146). L. J. Guo, X. H. Zheng, Zhi Zeng*, Transition metal encapsulated hydrogenated silicon nanotubes: Silicon-based half-metal, Physics Letters A375, 4209(2011) . 

 145). Y. G. Li, W. H. Zhou, L. F. Huang, Z. Zeng* and X. Ju, Theoretical Simulation of Thermal Behavior in Transient Heat Loads Testing of Plasma-facing Materials, Fusion Eng. Des86, 2812(2011), Featured in Key Scientific Articles, Renewable Energy global innovationshttp://reginnovations. com/. 

 144). L. F. Huang, X. H. Zheng, G. R. Zhang, L. L. Li, Z. Zeng, Understanding the band gap, magnetism, and kinetics of graphene nanostripes in graphane, J. Phys. Chem. C115, 21088(2011). 

 143). L. F. Huang, M. Y. Ni, Z. Zeng, The diffusion of hydrogen monomer on hole-doped graphitic lattices: over-barrier transition and quantum tunneling, J. Phys. : Condens. Matter23, 435007(2011) . 

 142). W. Fan and Z. Zeng, The electronic structure of grain-boundary of YBa2Cu3O7doped with 3d transition-metal atoms, Physica C471, 1606(2011). 

 141). J. Zhang, Y. L. Li, H. Lin, Z. Zeng* , Pressure-induced structural phase transition in wide-gap molecular solid CF4, Chemical Physics Letters512, 223 (2011) . 

 140). L. L. Song, X. H. Zheng*, R. N. Wang, and Z. Zeng* , Electron transport in metallic carbon nanotubes with multiple B and N dopants , Physica E44, 411(2011) . 

 139). W. Fan*, and Z. Zeng, The modulation and reconstruction on of a BiO layer of cuprate Bi2212 , Supercond. Sci. Technol. 105007, 24 (2011) . 

 138). R. N. Wang, X. H. Zheng, L. L. Song and Z. Zeng, Ab initio study on the electronic transport properties of carbon nanotube intramolecular junctions, Phys. Status Solidi A208, 2803(2011). 

 137). R. N. Wang, X. H. Zheng, L. L. Song and Z. Zeng, First-Principles study on electron transport of carbon dumbbells C60-Cn-C60, J. Chem. Phys. 135, 044703 (2011), Selected by Virtual Journal of Nanoscale Science & Technology 24, 6 (2011). 

 136). L. F. Huang, M. Y. Ni, G. R. Zhang, W. H. Zhou, Y. G. Li, X. H. Zheng, L. J. Guo, and Z. Zeng*, Modulation of the thermodynamic, kinetic, and magnetic properties of the hydrogen monomer on graphene by charge doping, J. Chem. Phys. 135, 064705 (2011). 

 135). H. Hao, X. H. Zheng, Z. X. Dai, and Z. Zeng*, Gate-induced switching in single-molecule magnet MnIIICuII, J. Appl. Phys110, 023702(2011). 

 134). L. F. Huang, M. Y. Ni, Y. G. Li, W. H. Zhou, X. H. Zheng, L. J. Guo, and Z. Zeng*, The thermodynamic and kinetic properties of hydrogen dimers on graphene, Surface Science605, 1489 (2011). 

 133). T. Jia, H. Wu*, G. R. Zhang, X. L. Zhang, Y. Guo, Z. Zeng*, and H. Q. Lin, Ab initiostudy of the giant ferroelectric distortion and pressure-induced spin-state transition in BiCoO3, Physical Review B83, 174433 (2011). 

 132). X. L. Zhang, G. R. Zhang, T. Jia, Y. Guo, Z. Zeng*, and H. Q. Lin, KAgF3: quasi-one-dimesional magnetism in three-dimensional magnetic ion sublattice, Physics Letters A375, 2456 (2011) . 

 131). X. L. Zhang, G. R. Zhang, T. Jia, Y. Guo, and Z. Zeng*, Electronic structure and optical properties of a photoluminescent tantalite: EuKNaTaO5, International Journal of Modern PhysicsC 22, 263(2011). 

 130). T. Jia, G. R. Zhang, X. L. Zhang, Y. Guo, Z. Zeng* and H. Q. Lin, Magnetic frustration in a-NaMnO2and CuMnO2, JOURNAL OF APPLIED PHYSICS109, 07E102 (2011). 

 129). H. An, C. S. Liu, and Z. Zeng*, Radical deformation-induced high-capacity hydrogen storage in Li-coated boron nanotube, Physical Review B83, 115456 (2011). 

 128). H. An, C. S. Liu, Z. Zeng*, C. Fan, and X. Ju, Li-doped B2C graphene as potential hydrogen storage materials, APPLIED PHYSICS LETTERS98, 173101(2011). 

 127). Y. Guo, G. R. Zhang, X. L. Zhang, T. Jia and Z. Zeng*, Orbitally driven spin-singlet state in LiVS2, J. Appl. Phys. 109, 07E145(2011). 

 126). H. Lin, and Z. Zeng*, Structural, Electronic and Magnetic properties of CrN under high Pressure, Chinese Physics20, 077102(2011). 

 125). H. Lin, Y. L. Li, Z. Zeng*, X. J. Chen, and H. Q. Lin, Structural, electronic, and dynamical properties of methane under pressure, J. Chem. Phys. 134, 064515 (2011). 

 124). X. H. Zheng, X. L. Wang, Z. X. Dai, and Z. Zeng*, Tuning the transport properties of a (C60)2bridge with electron , and hole dopings, J. Chem. Phys. 134, 044708 (2011). Selected by Virtual Journal of Nanoscale Science & Technology 23, 5 (2011). 

 123). C. S. Liu, H. An, and Z. Zeng*, Titanium-capped carbon chains as promising new hydrogen storage media, Phys. Chem. Chem. Phys. 13, 2323 (2011). Selected by Virtual Journal of Nanoscale Science & Technology 23, 6 (2011). 

 122). C. S. Liu, H. An, L. J. Guo, Z. Zeng*, and X. Ju, Theoretical realization of cluster-assembled hydrogen storage materials based on terminated carbon atomic chains, J. Chem. Phys. 134, 024522 (2011). Selected byVirtual Journal of Nanoscale Science & Technology 23, 3 (2011). 

 121). R. N. Wang, X. H. Zheng, Z. X. Dai, H. Hao, L. L. Song and Z. Zeng, Anchoring group effects in molecular devices: An ab initio study on the electronic transport of a carbon-dimer, Physics Letters A375, 657(2011). 

 120). L. F. Huang, M. Y. Ni, X. H. Zheng, W. H. Zhou, Y. G. Li, and Z. Zeng*, Ab Initio Simulations of the Kinetic Properties of the Hydrogen Monomer on Graphene, J. Phys. Chem. C114, 22636(2010). 

 119). Ting Jia, H. Wu*, G. R. Zhang, X. L. Zhang, Y. Guo, Z. Zeng*, and H. Q. Lin, Spin states of Co ions in La1.5Ca0.5CoO4from first principles, Physical Review B82, 205107 (2010). 

 118). X. H. Zheng, L. L. Song, R. N. Wang, H. Hao, L. J. Guo, and Z. Zeng*, Electronic structures and transverse electrical field effects in folded zigzag-edged graphene nanoribbons, Applied Physics Letters97, 153129 (2010) . Selected byVirtual Journal of Nanoscale Science & Technology 22, 18 (2010). 

 117). X. L. Wang, X. H. Zheng, M. Y. Ni, L. J. Zou and Z. Zeng*, Theoretical investigation of Mbius strips formed from graphen, Applied Physics Letters97, 123103 (2010). Selected by Virtual Journal of Nanoscale Science & Technology and Featured Highlighted by Nature Publishing Group (NPG) asia materials. 

 116). W. Fan*, Y. L. Li, J. L. Wang, L. J. Zou, and Z. Zeng, Tc map and superconductivity of simple metals at high pressure, Physica C470, 696 (2010). 

 115). W. Fan*, J. L. Wang, L. J. Zou, and Z. Zeng, Non-Adiabatic Effects of Superconductor Silane under High Pressure, CHIN. PHYS. LETT27, 087402 (2010). 

 114). L. L. Song, X. H. Zheng, R. N. Wang, and Z. Zeng*, Dangling Bond States, Edge Magnetism, and Edge Reconstruction in Pristine and B/N-Terminated Zigzag Graphene Nanoribbons, J. Phys. Chem. C114, 12145(2010). 

 113). G. R. Zhang, X. L. Zhang, T. Jia, Z. Zeng*, and H. Q. Lin, Intrachain antiferromagnetic interaction and Mott state induced by spin-orbit coupling in Sr3NiIrO6, JOURNAL OF APPLIED PHYSICS107, 09E120 (2010). 

 112). H. Hao, X. H. Zheng, Z. X. Dai and Z. Zeng*, Spin-filtering transport and switching effect of MnCu single-molecule magnet, Appl. Phys. Lett96,192112(2010). 

 111). C. S. Liu, and Z. Zeng*, Boron-tuned bonding mechanism of Li-graphene complex for reversible hydrogen storage, Appl. Phys. Lett. 96, 123101(2010). Selected byVirtual Journal of Nanoscale Science & Technology 21, 14 (2010). 

 110). X. H. Zheng*, X. L. Wang, T. A. Abtew, and Z. Zeng*, Building Half-Metallicity in Graphene Nanoribbons by Direct Control over Edge States Occupation, J. Phys. Chem. C114, 4190(2010). 

 109). M. Y. Ni*, L. F. Huang, L. J. Guo, and Z. Zeng, Hydrogen storage in Li-doped charged single-walled carbon nanotubes, Int. J. Hydrogen Energy35, 3546 (2010). 

 108). G. H. Zhong*, Y. L. Li, Z. Liu, andZ. Zeng, Ground state properties of perovskite and post-perovskite CaRuO3: Ferromagnetism reduction, Solid State Sciences12, 2003(2010). 

 107). M. Y. Ni, and Z. Zeng*, Density functional study of hydrogen adsorption and dissociation on small Pdn(n=1-7) cluster, Journal of Molecular Structure-Theochem910, 14 (2009). 

 106). X. H. 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. B80, 235426 (2009), selected byVirtual Journal of Nanoscale Science & Technology 21, 1 (2010). 

 105). G. R. Zhang, and Z. Zeng* , New methods for enhancing ZT value of nanowires, Journal of Physics: Conference Series193, 012110(2009). 

 104). X. H. Zheng*, R. N. Wang, L. L. Song, Z. X. Dai, X. L. Wang, and Z. Zeng*, Impurity induced spin filtering in graphene nanoribbons, Appl. Phys. Lett. 95, 123109 (2009), selected by Virtual Journal of Nanoscale Science & Technology 20, 14 (2009). 

 103). X. L. Wang, M. Y. Ni , Z. Zeng* and H. Q. Lin; Effects of hydrogen impurities on Ge1-xMnx semiconductors, Europhysics letters87, 47001(2009). 

 102). X. H. Zheng, G. R. Zhang, Z. Zeng*, Victor M. Garcia-Suarez, and Colin J. Lambert, Effects of antidots on the transport properties of graphene nanoribbons , Phys. Rev. B80, 075413 (2009), selected by Virtual Journal of Nanoscale Science & Technology 20, 8 (2009). 

 101). Y. L. Li and Z. Zeng*, Potential ultra-incompressible material ReN: first-principles prediction , SOLID STATE COMMUNICATIONS149, 1591 (2009). 

 100). T. Jia, G. R. Zhang, Z. Zeng*, and H. Q. Lin, Orbitally relieved magnetic frustration in NaVO2 , Phys. Rev. B80, 045103(2009). 

  99). X. L. Wang, M. Y. Ni , Z. Zeng*, and H. Q. Lin, Investigation of pressure effects on MnxGe1-x , J. Mag. Mag. Mat. 321, 2575(2009). 

  98). C. S. Liu and Z. Zeng*, Ionization-induced enhancement of hydrogen storage in metalized C2H 4 and C 5 H 5 molecules, Phys. Rev. B. 79, 245419 (2009). 

  97). C. S. Liu, Y. L. Li, Y. Xu, X. L. Wang, and Z. Zeng* , Theoretical Investigations of LaOFePn(Pn=P, As and Sb) , Physica B404, 3242 (2009) . 

  96). X. H. Zheng, Z. X. Dai and Z. Zeng, The size effects of electrodes in molecular devices: an ab initio study on the transport properties of C60, J. Phys. : Cond. Matt, 21 145502(2009). 

  95). W. Yang, K. Nelissen, M. H. Kong*, Z. Zeng, and F. M. Peeters, Structure of binary colloidal systems confined in a quasi-one-dimensional channel, Phys. Rev. E79, 041406(2009). [Abstract] 

  94). Y. L. Li and Z. Zeng*, First-Principles Study of the Structural, Electronic and Optical Properties of MgSiO3 at high pressure , International Journal of Modern Physics C20, 1093 (2009) . 

  93). Y. L. Li, G. H. Zhong and Z. Zeng*, All-electron study of ultra-incompressible superhard material ReB2: structural and electronic properties , Chinese Physics B18, 4437(2009). 

  92). Y. L. Li and Z. Zeng*, New potential super-incompressible phase of ReN2 , Chemical Physics Letters474, 93 (2009). 

  91). W. Yang and Z. Zeng*, Structure and Spectrum of Binary Classic Systems Confined in a Parabolic Trap, CHIN. PHYS. LETT. 26, 045204(2009). 

  90). G. R. Zhang, L. J. Zou?Z. Zeng* and H. Q. Lin, Magnetic and electronic properties of α-NaMnO2 , J. Appl. Phys. 105, 07E512(2009). 

  89). L. L. Li, W. Xu*, Z. Zeng, A. R. Wright, C. Zhang, J. Zhang, and Y. L. Shi, Mid-infrared absorption by short-period In As/GaSb typeII superlattices, Microelectron. J. 40, 815(2009). 

  88). Y. H. Zhou, Z. Zeng*, and X. Ju, The structural and electronic properties of CumAgn (m+n=6) clusters, Microelectron. J. 40, 832 (2009). 

  87). M. Y. Ni, Z. Zeng*, and X. Ju , First-principles study of metal atom adsorption on the boron-doped carbon nanotubes, Microelectron. J. 40, 863(2009). 

  86). L. L. Li, W. Xu*, Z. Zeng, A. R. Wright, C. Zhang, J. Zhang, Y. L. Shi, T. C. Lu, Terahertz band-gap in InAs/GaSbt ype-II superlattices, Microelectron. J. 40. 812(2009). 

  85). H. Hao, X. Q. Shi and Z. Zeng* , Theoretical demonstration of symmetric I-V curves in asymmetric molecular junction of monothiolate alkane , Microelectron. J. 40, 773 (2009). [Abstract] 

  84). X. L. Wang, M. Y. Ni, Z. Zeng* and H. Q. Lin, Effects of hydrogen impurities on MnxSi1-x semiconductors , J. Appl. Phys. 105, 07C512(2009). 

  83). M. Y. Ni, X. L. Wang, and Z. Zeng , Interaction of hydrogen molecules on Ni-doped single-walled carbon nanotuube, Chinese Physics B18, 357(2009). 

  82). G. H. Zhong, Y. Wang, Z. X. Dai, J. L. Wang, and Z. Zeng , Oxygen vacancy configuration of δ-Bi2O3: an ab initio study, Phys. Status Solidi B246, 1 (2009). 

  81). X. L. Wang, Z. Zeng, H. Ahn, and G. X. Wang*, First-principles study on the enhancement of lithium storage capacity in boron doped grahene, Applied Physics Letters95, 183103(2009). 

  80). A. R. Wright*, J. F. Liu, Z. S. Ma, Z. Zeng, W. Xu, C. Zhang , Thermodynamic properties of graphene nanoribbons under zero and quantizing magnetic fields, Microelectron. J. 40, 716 (2009). 

  79). A. R. Wright, G. X. Wang, W. Xu, Z. Zeng, and C. Zhang , The spin–orbit interaction enhanced terahertz absorption in graphenea round the K point, Microelectron. J. 40, 857(2009). 

  78). X. F. 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 E40, 1069 (2008). 

  77). G. H. Zhong, J. L. Wang, and Z. Zeng, Electronic and magnetic structures of 4f in Ga1-xGdxN, J. Phys. :Condens. Matter, 20, 295221(2008). (O34N251212, O54N251509, O54N26150D) 

  76). H. M. Dong, W. Xu, * Z. Zeng, T. C. Lu, and F. M. Peeters , Quantum and transport conductivities in monolayer graphene , Phys. Rev. B77, 235402(2008). (054N231132, 054N26150D, 064N211531) 

  75). X. L. Wang, Z. X. Dai, and Z. Zeng *, Search for ferromagnetism in SnO2 doped with transition metals (V, Mn, Fe, and Co) , J. Phys. : Condens. Matter20, 045214(2008) . ( 034N251212, 054N241231, 054N26150D) 

  74). Y. L. Li, and Z. Zeng *, Elastic properties of transition metal dioxides: XO 2 (X=Ru, Rh, Os, and Ir), International Journal of Modern Physics C19, 1269 (2008). (O54N251509, O54N26150D, O54N241231, O84N221531) 

  73). Y. L. Li, and Z. Zeng*, Structural, Elastic and Electronic Properties of ReO 2, Chin. Phys. Lett. 25, 4086 (2008). (O54N251509, O54N26150D, O54N241231, O84N221531) 

  72). D. J. D. Beaven, J. Fulcher, C. H. Yang, Z. Zeng, W. Xu, C. Zhang*, Photo absorption in spintronic multilayer systems, Physica E40, 2138 (2008). 

  71). C. H. Yang*, W. Xu*, J. Zhang, Z. Zeng, C. Zhang, and C. S. Tang , Broadband optical absorption in a two-dimensional electron gas in the presence of spin-orbit interaction and high magnetic fields, Physica E 40, 1896 (2008). 

  70). C. H. 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 E40, 1979 (2008). 

  69). Y. H. Zhou*, X. H. Zheng, Y. Xu, and Z. Y. Zeng, First-principles study on the differences between the equilibrium conductance of carbon and silicon atomic wires , J. Phys. : Condens. Matter20, 045225(2008). 

  68). X. F. 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). 

  67). X. Q. Shi, Z. X. Dai, and Z. Zeng, Electron transport in self-assembled monolayers of thiolakane: Symmetric I-V curves and Fano resonance Phys. Rev. B 76, 235412 (2007). 

  66). W. Yang, M. H. Kong, M. V. Milosevic, Z. Zeng, and F. M. Peeters, Two-dimensional binary clusters in a hard-wall trap: structural and spectral properties Phys. Rev. E 76, 041404 (2007). 

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

  64). Y. B. Qiao, G. H. Zhong, D. Li, J. L. Wang, X. Y. Qin and Z. Zeng Strongly correlated effect in TiS2 Chin. Phys. Lett. 24, 1050 (2007). 

  63). Z. X. Dai, X. Q. Shi, X. H. Zheng, X. L. Wang, and Z. Zeng, Ab initio investigations of the transport properties of a Ge7 cluster PhysRevB 75, 155402 (2007) , selected by Virtual Journal of Nanoscale Science Technology 15, 15(2007). 

  62). X. F. 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). 

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

  60). G. H. Zhong, J. L. Wang, Z. Zeng, X. H. Zheng, and H. Q. Lin Induced effects by the substitution of Mg in MgCNi3 J. Appl. Phys. 101, 09G520 (2007) 

  59). G. R. Zhang and Z. Zeng The electronic structure of a Bi/Sb superlattice nanowire Phys. Stat. Sol. (c)4, 448(2007). 

  58). C. H. Yang, C. Zhang, W. Xu, and Z. Zeng Light scattering in an electron-hole double quantum well in the presence of spin-orbit interaction Phys. Stat. Sol. (c) 4, 445(2007). 

  57). X. F. Wei, W. Xu , Z. Zeng, and C. Zhang Photocurrent Induced by Intersubband Transition in a Type II and Broken-Gap Quantum Well System Phys. Stat. Sol. (c)4, 544(2007). 

  56). G. F. Zhao, J. M. Sun, and Z. Zeng Absorption spectra and electronic structures of AumAgn (m + n = 8) clusters Chemical Physics 342, 267(2007) . 

  55). F. Y. Zhang, Z. Zeng, G. H. Zhong, J. Q. You The effect of electronic orbital interactions on p-type doping tendency in ZnO series: First-principles calculations Chinese Physics, 16(12), 3815(2007). 

  54). Y. Xu, and Z. Zeng Electronic structure study of NaCo2O4 by LAPW method Physica B 391 (2), 389(2007). 

  53). Y. Xu, and Z. Zeng Ground state property of LiV2O4 Chin. Phys. Lett. 24, 184(2007). 

  52). Y. Xu, X. Q. Shi, Z. Zeng, Z. Y. Zeng and B. W. Li Conductance oscillation and quantization in monatomic Al wires J. Phys. : Condens. Matter 19 (2007). 

  51). Xiaohong Zheng, Xingqiang Shi, Zhenxiang Dai, Zhi Zeng Transport properties of the Au32 cluster with fullerene symmetry PhysRevB 74, 085418 (2006) 

  50). C. H. Yang, W. Xu, Z. Zeng, F. Lu, C. Zhang Optical spectrum of a two-dimensional hole gas in the presence of spin-orbit interaction PhysRevB 74, 075321 (2006) 

  49). X. Q. Shi, Z. X. Dai, X. H. Zheng, and Z. Zeng Ab-initio Electron Transport Study of Carbon and Boron-Nitrogen Nanowires J. Phys. Chem. B 110, 16902-16907, 2006 

  48). C. H. Yang, W. Xu, Z. Zeng, and C. S. Tang Spin-splitting enhanced by many-body effects in a two-dimensional electron gas in the presence of the Rashba spin-orbit interaction Journal of Physics: Condensed Matter 18 (2006) 6201-6212 

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

  46). G. F. Zhao, Y. Lei, Z. Zeng Absorption spectra of small silver clusters Agn (n=4, 6, 8): A TDDFT study Chemical Physics, 327 (2006) 261–268 

  45). C. H. Yang, A. Wright, Z. Zeng, W. Xu, and C. Zhang Two colour plasmon excitation in an electron-hole bilayer structure controlled by the spin-orbit interaction Appl. Phy. Lett. 88, 223102 (2006) 

  44). J. L. Wang, Z. Zeng. H. Q. Lin Generalized Susceptibility and Superconductivity in CeMIn5(M=Co, Rh, Ir) and PuCoGa5 J. Appl. Phys, 99 (8): Art. No. 08M505 APR 15 2006 

  43). 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 spin-splitting Physica E, 34 (2006) 272–275 

  42). C. H. Yang, W. Xu, Z. Zeng, C. S. 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, 32, 363 (2006) 

  41). D. W. Yuan, Z. Zeng Magnetic and Hyperfine Properties of Fe8 Molecule J. MMM301, 265-270(2006) 

  40). Z. X. Dai, X. Q. Shi, X. H. Zheng, Z. Zeng Effect of gating on the transport properties of a Si4 cluster Phys. Rev. B 73, 045411(2006)[selected by Virtual Journal of Nanoscale Science Technology 13, 3 (2006)] 

  39). G. H. Zhong, J. L. Wang, Z. Zeng Ionic transport properties in doped d-Bi2O3 Journal of Physics: Conference Series 29, 106 (2006) 

  38). Xiaohong Zheng, Zhenxiang Dai, Xingqiang Shi and Zhi Zeng The role of the electrodes in a molecular conductor: An eigenchannel analysis Journal of Physics: Conference Series 29, 91 (2006) 

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

  36). 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 (2006) 

  35). V. I. Anisimov, A. O. Shorikov, A. V. Lukoyanov, J. L. Wang, Z. Zeng, Studying charge ordering and parameters of exchange interaction in NaxCoO2, Physics of Metals and Metallography 101, 255-260 (2006) 

  34). L. D. Finkel'shtein, I. A. Nekrasov, A. V. Lukoyanov, E. Z. Kurmaev, EZ, V. I. Anisimov, S. Kucas, A. Kyniene, A. Moewes, J. L. Wang, 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) 

  33). V. I. Anisimov, M. A. Korotin, I. A. Nekrasov, A. S. Mylnikova, A. V. Lukoyanov, J. L. Wang, Z. Zeng, The role of transition metal impurities and oxygen vacancies in the formation of ferromagnetism in Co-doped TiO2, Journal of Physics-Condensed Matter 18, 1695-1704 (2006) 

  32). V. I. Anisimov, A. O. Shorikov, A. V. Lukoyanov, J. L. Wang, Z. Zeng, Studying Charge Ordering and Parameters of Exchange Interaction in Na,CoO2, The Physics of Metals and Metallography 101,280-285 (2006) 

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

  30). Z. X. Dai, X. H. Zheng, X. Q. Shi and Z. Zeng. Effects of the Contact Geometry on Transport Properties of Si4Cluster Phys. Rev. B72, 205408 (2005) 

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

  28). D. W. Yuan, Yang Wang and Zhi Zeng Geometric, electronic and bonding properties of AuNM (N=1-7, M=Ni, Pd, Pt) clusters, J. Chem. Phys. 122, 114310(2005) 

  27). Xu Ying, WANG Jiang-Long, Zeng Zhi Hybridization and Magnetic Ground States in Heavy Fermion Compound CeRhIn5 Chin. Phys. Lett. 22, 460 (2005) 

  26). Xingqiang Shi, Xiaohong Zheng, Zhenxiang Dai, Yang Wang and Zhi Zeng Changes of coupling between the electrodes and the molecule under external bias bring Negative Differential Resistance J. Phys. Chem. B 109, 3334 (2005) 

  25). Xiaohong Zheng, Wei Zheng, Yadong Wei, Zhi Zeng, and Jian Wang Thermoelectric transport properties in atomic scale conductors J. Chem. Phys. 121, 8537 (2004) 

  24). Liang-Jian Zou, J. -L. Wang and Z. Zeng Electronic Structures and States in Two-Dimensional Triangular Cobalt Oxides: Roles of Electronic Correlation Phys. Rev. B69, 132505 (2004) 

  23). J. L. Wang, Z. Zeng, Q. Q. Zheng Electronic Structure and Chemical Bonding of Ternary Silicides Superconductor with AlB2-Type Structure Physica C408-410 264-265 (2004) 

  22). Xiaohong Zheng, Ying Xu, Z. Zeng and Elisa Baggio-Saitovitch Magnetic Properties of MgCNi3-xFexby first Principles study Physica C408-410 154-156 (2004) 

  21). Y. Xu and Z. Zeng The Magnetic Ground State and Anisotropic Property of UCoGa and UCoAl Physica C408-410 651-652 (2004) 

  20). D. W. Yuan, Zhi Zeng, Saturated adsorption of CO and CO coadsorption of CO and O2on AuN(N=1-7) Clusters J. Chem. Phys. 120, 6574 (2004) 

  19). J. L. Wang, Z. ZENG, Q. Q. Zheng, H. Q. Lin Electronic structure of heavy fermion superconductor CeMIn5(M=Co, Rh, Ir) JOURNAL of APPLIED PHYSICS Vol 93, 6891(2003) 

  18). Y. S. Zhang Z. ZENG Interaction between Cs and Fe JOURNAL of APPLIED PHYSICS Vol 93, 7255(2003) 

  17). Wang JL, Xu Y, Zeng Z, et al. Electronic structure of MgCNi3-xTMx(TM=Cu, Co, Mn) J APPL PHYS 91 (10): 8504-8506 Part 3 MAY 15 (2002) 

  16). Wang JL, Zeng Z, Zheng QQ The electronic and magnetic behavior of low-dimensional double-exchange materials J MAGN MAGN MATER 226: 1048-1050 Part 1 Sp. Iss. SI MAY (2001) 

  15). Wei SH, Zeng Z, You JQ, et al., A density-functional study of small titanium clusters, J CHEM PHYS 113 (24): 11127-11133 DEC 22 (2000) 

  14). Liu JW, Zeng Z, Zheng QQ, et al., Effective transfer integrals for the Jahn-Teller distortion in LaMnO3, PHYS REV B 60 (18): 12968-12973 NOV 1 (1999) 

  13). Wu H, Zeng Z, Zheng QQ, Influences of a non-spherical charge density upon the, electronic structure of magnetic compounds, SOLID STATE COMMUN 111 (7): 403-407 (1999) 

  12). Zeng Z, Guenzburger D, Ellis DE, Electronic structure, spin couplings, and hyperfine, properties of nanoscale molecular magnets, PHYS REV B 59 (10): 6927-6937 MAR 1 (1999) 

  11). Guenzburger D, Ellis DE, Zeng Z, First-principles calculations of Mossbauer hyperfine, parameters for solids and large molecules, HYPERFINE INTERACT 113 (1-4): 25-36 (1998) 

  10). X. G. Gong, Z. Zeng, Q. Q. Zheng, "Electronic structure of light impurities in \alpha -Fe and V", J. Phys: Condens. Matter, 1, 7577(1989). 

   9). X. G. Gong, Z. Zeng and Q. Q. Zheng, Self-consistent cluster calculation, of electronic structure and energy for hydrogen and carbon impurities in, bcc iron", Statistical Physics and Condensed Matter Theory, p. 73, ed:, Xie Xide, World scientific, 1986. 

   8). ZENG Z, ZHENG QQ, LAI WY, 1ST-PRINCIPLES CALCULATION OF MAGNETOCRYSTALLINE ANISOTROPY FOR, RARE-EARTH IRON TERNARY COMPOUNDS, PHYS REV B 49 (10): 6741-6745 MAR 1 (1994) , 

   7). ZENG Z, ZHENG QG, LAI WY, et al., ELECTRONIC-STRUCTURE AND MAGNETIC-PROPERTIES OF R2FE17NX, (X=0, 3, 4) AND R2FE17CX(X=0, 3), (R=SM, ND), J APPL PHYS 73 (10): 6916-6918 Part 2B MAY 15 (1993) 

   6). ZENG Z, ZHENG QQ, A CLUSTER APPROACH FOR INTERFACE ELECTRONIC-STRUCTURES IN A CU FE SYSTEM, PHYS STATUS SOLIDI B 169 (2): 345-350 FEB (1992) 

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