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2015
Negative thermal expansion in isostructural cubic ReO3 and ScF3: A comparative study, Yaming Liu, Zhenhong Wang, Mingyi Wu, Qiang Sun, Mingju Chao, and Yu Jia, Computational Materials Science, 107, 157-162 (2015)
Magnetic evolution and anomalous Wilson transition in diagonal phosphorene nanoribbons driven by strain, Zhang Shuai, Li Chong, Guo Zheng Xiao, Cho Jun-Hyung, Su Wan-Sheng, and Jia Yu, Nanotechnology, 26 (29), 295402 (2015)
Anomalous doping effect in black phosphorene using first-principles calculations, Weiyang Yu, Zhili Zhu, Chun-Yao Niu, Chong Li, Jun-Hyung Cho, and Yu Jia, Physical Chemistry Chemical Physics 17 (25), 16351-16358 (2015)
The hydrogen storage behavior of Li-decorated monolayer WS2: A first-principles study, Nahong Song, Yusheng Wang, Songyang Ding, Yuye Yang, Jing Zhang, Bin Xu, Lin Yi, and Yu Jia, Vacuum 117, 63-67 (2015)
Effects of vdW Interaction and Electric Field on Friction in MoS2, Changqing Wang, Weiguang Chen, Yongsheng Zhang, Qiang Sun, and Yu Jia, Tribol Lett 59 (1), 1-8 (2015)
Electronic and magnetic properties of N-N split substitution in GaAs: A hybrid density functional study, Ruiqi Huang, Sanjun Wang, Qingxia Wang, Xiaolin Cai, Chong Li, Yu Jia, and Fei Wang, AIP Advances 5 (7), 077187 (2015)
First-principles studies of p-type nitrogen-doped α-Fe2O3-xSx alloys, Congxin Xia, Jiao An, Yu Jia, and Qiming Zhang, Journal of Applied Physics 117 (24), 245703 (2015)
Single vacancy defects diffusion at the initial stage of graphene growth: A first-principles study, Haibo Du, Yu Jia, Qiang Sun, and Zhengxiao. Guo, Physics Letters A 379 (18–19), 1270-1273 (2015)
First-Principles Calculations of the Quantum Size Effects on the Stability and Reactivity of Ultrathin Ru(0001) Films, Ming-Yi Wu, Yu Jia, and Qiang Sun, Chinese Physics Letters 32 (6), 067302 (2015)
Electronic and Magnetic Properties Modulated by Adsorption of 3d Transition Metal Atoms in Monolayer and Bilayer MoS2 Sheets, Xue-Qing Wang, Wei-Guang Chen, Zhi-Li Zhu, and Yu Jia, Acta Metall. Sin. (Engl. Lett.) 28 (6), 793-798 (2015)
An atomic scale study of ultralow friction between phosphorus-doped nanocrystalline diamond films, Jianjun Wang, Meng Li, Xuehua Zhang, Xiaolin Cai, Linfeng Yang, Jinming Li, and Yu Jia, Tribology International 86, 85-90 (2015)
Equivalence of electronic and mechanical stresses in structural phase stabilization: A case study of indium wires on Si(111), Sun-Woo Kim, Hyun-Jung Kim, Fangfei Ming, Yu Jia, Changgan Zeng, Jun-Hyung Cho, and Zhenyu Zhang, Physical Review B 91 (17), 174434 (2015)
Electronic structures and optical properties of α-Fe2O3-xSex alloys for solar absorber, Congxin Xia, Yu Jia, and Qiming Zhang, Modern Physics Letters B 29 (12), 1550050 (2015)
Thickness dependent of phase shift between surface energy and work function in Pb ultrathin films, Li Chenhui, Chen Weiguang, Li Meng, Sun Qiang, and Jia Yu, New Journal of Physics 17 (5), 053006 (2015)
Electric field improved hydrogen storage of Ca-decorated monolayer MoS2, Nahong Song, Yusheng Wang, Haiyan Gao, Weifen Jiang, Jing Zhang, Bin Xu, Qiang Sun, and Yu Jia, Physics Letters A 379 (9), 815-819 (2015)
New template for Li and Ca decoration and hydrogen adsorption on graphene-like SiC: A first-principles study, Nahong Song, Yusheng Wang, Yafeng Zheng, Jing Zhang, Bin Xu, Qiang Sun, and Yu Jia, Computational Materials Science 99, 150-155 (2015)
Catalytic activities of noble metal atoms on WO3 (001): nitric oxide adsorption, Xiaoyan Ren, Shuai Zhang, Chong Li, Shunfang Li, Yu Jia, and Jun-Hyung Cho, Nanoscale Research Letters 10 (1), 60 (2015)
Grain boundary in phosphorene and its unique roles on C and O doping, Zhu Zhi-Li, Yu Wei-Yang, Ren Xiao-Yan, Sun Qiang, and Jia Yu, Europhysics Letters, 109 (4), 47003 (2015)
Theoretical study of hydration in Y2Mo3O12: Effects on structure and negative thermal expansion, Ming-Yi Wu, Lei Wang, Yu Jia, Zheng-Xiao Guo, and Qiang Sun, AIP Advances 5 (2), 027126 (2015)
Effects of in-plane stiffness and charge transfer on thermal expansion of monolayer transition metal dichalcogenide, Zhan-Yu Wang, Yan-Li Zhou, Xue-Qing Wang, Fei Wang, Qiang Sun, Zheng-Xiao Guo, and Yu Jia, Chinese Physics B 24 (2), 026501 (2015)
Mechanism of negative thermal expansion in LaC2 from first-principles prediction, Yaming Liu, Yu Jia, Qiang Sun, and Erjun Liang, Physics Letters A 379 (1-2), 54-59 (2015)
Au nanoparticle decorated N-containing polymer spheres: additive-free synthesis and remarkable catalytic behavior for reduction of 4-nitrophenol,Wang Shoupei ; Zhang Jianan ; Yuan Pengfei; Sun Qiang; Jia Yu; Yan Wenfu; Chen Zhimin; Xu Qun, JOURNAL OF MATERIALS SCIENCE,50-3,1323-1332 (2015)
Mechanism of negative thermal expansion in LaC2 from, first-principles prediction, Liu Yaming; Jia Yu; Sun Qiang; Liang Erjun, PHYSICS LETTERS A,卷: 379 期: 1-2 页: 54-59 (2015)
2014
Tunable electronic structures of p-type Mg doping in AlN nanosheet, Yuting Peng, Congxin Xia, Heng Zhang, Tianxing Wang, Shuyi Wei, Yu Jia, J. Appl. Phys. 116 ,4044306 (2014)
Antiferromagnetic superexchange mediated by a resonant surface state in Sn/Si(111), Jun-Ho Lee, Xiao-Yan Ren, Yu Jia, Jun-Hyung Cho, Phys. Rev. B 90, 125439 (2014)
Magnetism of zigzag edge phosphorene nanoribbons, Zhili Zhu, Chong Li, Weiyang Yu, Dahu Chang, Qiang Sun, Yu Jia, Applied Physics Letters 105, 113105 (2014)
Structural Evolution during the Oxidation Process of Graphite, Fan Bing-Bing Guo Huan-Huan, Zhang Rui, Jia Yu, Shi Chun-Yan, Chinese Physics Letters 31, 7(2014)
First-principles study of hydrogen dissociation and diffusion on transition metal-doped Mg(0001) surfaces, Zhiwen Wang, Xinjun Guo, Mingyi Wu, Qiang Sun,Yu Jia, Applied Surface Science305 ,40-5 (2014)
Intrinsic spin dependent and ferromagnetic stability on edge saturated zigzag graphene-like carbon-nitride nanoribbons, Shuai Zhang, Chong Li, Li S.F., Sun Q., Guo Z.X., Yu Jia, Applied Physics Letters104 ,17172111 (5 pp.) (2014)
Donor and acceptor impurity states in N-polar wurtzite InGaN staggered quantum wells:Built-in electric field effects, Congxin Xia, Heng Zhang, Jiao An, Shuyi Wei,Yu Jia, Physica E: Low-dimensional Systems and Nanostructures 58 , 43-47 (2014)
Effect of strain on atomic-scale friction in layered MoS2, Wang Changqing, Li Haisheng, Zhang Yongsheng, Sun Qiang, Jia Yu, Tribology International, 77, 211 (2014)
Sn1-xTixS2 ternary alloys: A new visible optical material, Xia Congxin,An Jiao, Wang Tianxing, Wei Shuyi, Jia Yu, Acta Materialia 72, 223-228(2014)
Monte Carlo studies of the first order phase transitions on a mixed spin-2 and spin-5/2 system, Hou Yasen, Zhang Qi, Jia Yu, Physica B-Condensed Matter, 442, 52-56(2014)
Half-metal behaviour mediated by self-doping of topological line defect combining with adsorption of 3d transition-metal atomic chains in grapheme, Zhu Zhili, Chen Weiguang, Sun Qiang, Jia Yu, Journal Of Physics D-Applied Physics 47, 5(2014)
Ultrathin Carbon Nanotubes for Efficient Energy Storage: a First-Principles Study, Wang Xue-Qing, Wang Yu-Sheng, Wang Yu-Cang,Wang Fei,Sun Qiang, Jia Yu, Chinese Physics Letters 31, 2(2014)
Molecular dynamics simulation studies of structural and dynamical properties of rapidly quenched Al, Shen B, Liu CY.; Jia Y., Yue G Q., Ke, FS, Zhao HB, Chen LY, Wang SY, Wang CZ, Ho KM , Journal Of Non-Crystaline Solids 383,13-20(2014)
Tunable built-in electric field and optical properties in wurtzite ZnO/MgZnO quantum wells, Xia, Congxin), Zhang Heng , An Jiao, Wei, Shuyi, Jia Yu, Physics Letters A 378 ,30-31,2251-2255(2014)
Atomistic view of thin Ni/Ni3Al (001) under uniaxial tension of twist grain boundaries, Liu Chengyan, Wang Fei, Yuan Pengfei,Guo Zhengxiao, Yu Jingui, Jia Yu, RSC Advances 4 9,4552-4557(2014)
First-principles study of tetragonal PbTiO3: Phonon and thermal expansion,
Lei Wang, Pengfei Yuan, Fei Wang, Erjun Liang, Qiang Sun, Z.X Guo, Yu Jia, Materials Research Bulletin 49, 509-13(2014)
Electronic structures and optical properties of SnSe2(1-x)O2x alloys，Du, Hong-Bo, Huang, Shu-Ping, De Sarkar, Abir，Fan, Wen-Jie，Jia, Yu，Zhang, Rui-Qin, Journal of Physical Chemistry A, 118(39): 8893-8900 (2014)
Charge Distribution View: Large Difference in Friction Performance Between Graphene and Hydrogenated Graphene Systems, Wang, Jianjun, Li, Jinming, Fang, Lili, Sun, Qiang, Jia, Yu; Tribology Letters. 55(3): 405-412(2014)
First-principles investigation of negative thermal expansion in II-VI semiconductors, Wang, Lei, Yuan, Peng-Fei, Wang, Fei, Sun, Qiang, Guo, Zheng-Xiao, Liang, Er-Jun, Jia, Yu, Materials Chemistry and Physics. 148(1-2): 214-222（2014）
A theoretical study on the mechanisms of the reactions between 1,3-dialkynes and ammonia derivatives for the formation of five-membered N-heterocycles, Wang, Yang, Wei, Donghui, Zhang, Wenjing, Wang, Yanyan, Zhu, Yanyan, Jia, Yu, Tang, Ming, Organic & Biomolecular Chemistry 12(38): 7503-7514（2014）
Metal adatoms-decorated silicene as hydrogen storage media, Wang, Yusheng, Zheng, Rui, Gao, Haiyan, Zhang, Jing, Xu, Bin,Sun, Qiang, Jia, Yu. International Journal of Hydrogen Energy. 39(26): 14027-14032（2014）
Electronic structures and optical properties of SnSe2(1-x)O2x alloys, Xia, Congxin, An, Jiao, Wei, Shuyi, Jia, Yu, Zhang, Qiming. Computational Materials Science, 95: 712-717（2014）
First-principles electronic structure and formation energies of group V and VII impurities in the alpha-Fe2O3 alloys, Xia, Congxin, Jia, Yu, Zhang, Qiming. Journal of Applied Physics116(11)（2014）
Negative thermal expansion in TiF3 from the first-principles prediction, Wang, Lei, Yuan, Peng-Fei, Wang, Fei, Sun, Qiang, Liang, Er-Jun, Jia, Yu, Guo, Zheng-Xiao. Physics Letters A 378(38-39): 2906-2909（2014）
Role of Charge Transfer in Dehydrogenation of M(NH2BH3)(2) (M = Mg, Sr), Yuan, Peng-Fei, Sun, Qiang, Jia, Yu, Guo, Z. X. Journal of Physical Chemistry C118(32): 18315-18324（2014）
Characteristics of p-type Mg-doped GaS and GaSe nanosheets, Peng, Yuting, Xia, Congxin, Zhang, Heng, Wang, Tianxing, Wei, Shuyi, Jia, Yu, Physical Chemistry Chemical Physics.16(35): 18799-18804（2014）
The characteristics of n- and p-type dopants in SnS2 monolayer nanosheets, Xia, Congxin,Peng, Yuting, Zhang, Heng,Wang, Tianxing, Wei, Shuyi, Jia, Yu, Physical Chemistry Chemical Physics.16(36): 19674-19680（2014）
2013
The feasibility of tunable p-type Mg doping in a GaN monolayer nano sheet, Xia Congxin, Peng Yuting, Wei Shuyi, Jia Yu, Acta Materialia, 61, 7720 (2013)
Ground States of Silicon-Multisubstituted Fullerene: First-Principles Calculations and Monte Carlo Simulations, Fan Bing-Bing, Shi Chun-Yan, Zhang Rui, Jia Yu, Chinese Physics Letters, 30 ,10(2013)
Dehydrogenation mechanisms of Ca(NH2BH3)(2): The less the charge transfer, the lower the barrier, Yuan, Peng-Fei, Wang, Fei, Sun Qiang, Jia, Yu, Guo Z. X., International Journal Of Hydrogen Energy, 38,11313-11320(2013)
Temperature dependence of fatigue properties of ultrathin copper films: molecular dynamics simulations , Guo Qiao-Neng, Cao Yi-Gang, Sun Qiang, Liu Zhong-Xia, Jia Yu, Huo Yu-Ping, ACTA PHYSICA SINICA 62,10(2013)
Electronic Structures and magnetism in Cu-doped ZnO monolayer , Peng Yuting, Wei Shuyi, Xia Congxin, Jia Yu, Modern Physics Letters B 27,28(2013)
First-principles study of negative thermal expansion in zinc oxide，Zhanyu Wang, Fei Wang, Lei Wang, Yu Jia, and Qiang Sun，J. Appl. Phys. 114, 063508 (2013)
Laser field and electric field effects on exciton states and optical properties in zinc-blende GaN/AlGaN quantum well, Congxin Xia, Xiaoyang Chen, Shuyi Wei, and Yu Jia, J. Appl. Phys. 113, 214310 (2013)
Tuning the band gap of hematiteα-Fe2O3by sulfur doping , Congxin Xia, Yu Jia, MengTao, Qiming Zhang, Physics Letters A 377 ,1943(2013)
Glass-forming ability of Al-Co alloy under rapid annealing, Chengyan Liu, Fei Wang, Fengfei Rao, Yasen Hou, Songyou Wang, Qiang Sun, and Yu Jia, J. Appl. Phys.113, 154306 (2013)
Negative thermal expansion correlated with polyhedral movements anddistortions in orthorhombic Y2Mo3O12, Lei Wang, Fei Wang, Peng-Fei Yuan, Qiang Sun, Er-Jun Liang, Yu Jia, Z.X Guo, Materials Research Bulletin 48, 2724(2013)
Preparation and influencing factors of graphene-silver nanocomposites, Fan Bing-Bing, Guo Huan-Huan,Li Wen, Jia Yu, Zhang Rui, Acta Phys. Sin. 62, 148101 (2013)
Li2O clusters for high-capacity hydrogen storage: A first principles study, Yusheng Wang, Xingfu Li, Fei Wang, Bin Xu, Jing Zhang, Qiang Sun, Yu Jia, Chemical Physics 415, 26 (2013)
Theoretical prediction of hydrogen storage on Li-decorated boron nitride atomic chains Yusheng Wang, Fei Wang, Bin Xu, Jing Zhang, Qiang Sun,and Yu Jia, J. Appl. Phys.113, 064309 (2013)
Structural and reaction pathway analyses of Mg(BH4)2·2NH3for hydrogen storage : A firstprinciples study, Peng-Fei Yuan, Fei Wang, Qiang Sun, Yu Jia, Z.X. Guo, International journal of hydrogen energy 38, 2836 (2013)
Stable structures and characteristic vibrational spectra of TinOm(n=2-4;m=1-2n) clusters, Hongbo Du, Yu Jia and Rui-Qin Zhang, Journal of Theoretical and Computational Chemistry 12, 1250094 (2013)
Calcium-decorated graphyne nanotubes as promising hydrogen storage media: A first-principles study , Yu Sheng Wang, Peng Fei Yuan, Meng Li, Wei Fen Jiang, Qiang Sun, Yu Jia, Journal of Solid State Chemistry 197, 323–328(2013)
Excitonic characteristics of wurtzite InGaN staggered quantum wells for light-emitting diode applications, Congxin Xia, Heng Zhang, Yalei Jia, Shuyi Wei and Yu Jia, Scripta Materialia 68, 203–206(2013)
Comparative study of friction properties for hydrogen- andfluorine-modified diamond surfaces: A first-principles investigation, Jianjun Wang, Fei Wang, Jinming Li, Qiang Sun, Pengfei Yuan, Yu Jia, Surface Science 608, 74–79 (2013)
Size dependent catalytic effect of TiO2 clusters in water dissociation, Hongbo Du, Abir De Sarkar, Haisheng Li, Qiang Sun, Yu Jia, Rui-Qin Zhang, Journal of Molecular Catalysis A: Chemical 366, 163 (2013)
Atomistic views of dynamical fracture instabilities in silicon: molecular dynamics studies, Guo P., Luo Y. W., Li M., Yuan P.F., Sun Q., Jia Y. Modern Physics Letters B 27, 1350171-1350183 (2013)
Tin clusters formed fundamental units: a potential way to assemble tin nanowires, Haisheng Li, Weiguang Chen, Fei Wang, Q. Sun, Z.X. Guo, Yu Jia, Physical Chemistry Chemical Physics 15, 1831-1836 (2013)
2012
Strong quantum size effects in transition metal silicide ultrathin films: Critical role of Fermi surface nesting, Meng Li, Fei Wang, Chenhui Li, Chong Li, Qiang Sun, Songyou Wang, and Yu Jia, J. Appl. Phys.112, 104313 (2012)
First-principles study of hydrogen storage on Ti(Sc)decorated boron carbon nitride sheet, N.H. Song, Y.S. Wang, Q. Sun, Yu Jia, Applied Surface Science 263, 182–186 (2012)
Structural and Electronic Properties of Zincblende AlInN Alloy: A Hybrid Density Functional Study, Fei Wang, Pengfei Yuan, Yucang Wang, Sanjun Wang, Qiang Sun, Yu Jia, Modern Physics Letters B Vol. 26, No. 19, 1250120 (2012)
Magic size effects of small Cu clusters diffusion on Ag(111) surface， Changqing Wang, Fei Wang, Yongsheng Zhang, Qiang Sun, Yu Jia, Applied Surface Science 261, 873–879(2012)
Theoretical Study of Superlow Friction Between Two Single-Side Hydrogenated Graphene Sheets, Jianjun Wang, Fei Wang, Jinming Li, Sanjun Wang, Youlin Song, Qiang Sun, Yu Jia, Tribology Letters, 48, 255–261(2012)
Characteristic Vibrational Modes Of H2O Adsorbed Molecularly and Dissociatively On Titanium Oxide Clusters, Hongbo Du, Abir De Sarkar, Yu Jia and Rui-qin Zhang, Journal of Theoretical and Computational Chemistry 11,1-8 (2012)
Effect of compression on the enhancement of friction and strengthen of double-walled carbon nanotube bundles: A molecular dynamics study Fei Wang, Chengyan Liu, PengFei Yuan, Dahui Zhang, Yasen Hou, Sanjun Wang, Yu Jia, Computational Materials Science 63 , 244–248(2012)
Magnetic behavior induced by Cr doping in SrMoO3 from first-principles studies, Z.L. Zhu, J.H. Gu, Yu Jia, and Xing Hu, Phys. Status Solidi B 249, 1624 (2012)
Metal decorated monolayer BC2N for hydrogen storage, Yu Sheng Wang, Peng Fei Yuan, Meng Li, Wei Fen Jiang, Qiang Sun, Yu Jia, Computational Materials Science 60, 181–185 (2012)
First-principles study of electronic and elastic properties of Stone–Wales defective zigzag carbon nanotubes, Lijun Pan, Zigang Shen, Yu Jia, Xianqi Dai, Physica B 407, 2763–2767 (2012)
Electronic Structures and Optical Properties of CuSCN with Cu Vacancies, Wei Ji, Guo-Qing Yue, Fu-Shun Ke, Song Wu, Hai-Bin Zhao, Liang-YaoChen and Song-YouWang, Yu Jia, Journal of the Korean Physical Society 60, 1253-1257(2012)
Theoretical prediction of hydrogen storage on Li decorated planar boron sheets, YuSheng Wang, Fei Wang, Meng Li, Bin Xu, Qiang Sun, Yu Jia, Applied Surface Science 258 8874– 8879 (2012)
High inertness of W@Si12 cluster toward O2 molecule, S.F. Li, Xinlian Xue, Hao Zhai, Xinchuang Nie ,FeiWang, Q. Sun, Yu Jia, Z.X.Guo, S.A. Shevlin, Physics Letters A 376, 1454–1459 (2012)
Theoretical study of negative thermal expansion mechanism of ZnF2, L. Wang, P. F. Yuan, F. Wang, Q. Sun, E. J. Liang, Y. Jia. Mater. Res. Bull., 10, 1016 (2012)
Electronic properties of anatase TiO2 doped by lanthanides: A DFT+U study, W. G. Chen, P. F. Yuan, S. Zhang, Q. Sun, E. J. Liang and Y. Jia, Physica B 407,1038–1043 (2012)
A comparative study of electronic structure and magnetic properties of SrCrO3and SrMoO3, Zhi-Li Zhu, Jin-Hua Gu, Yu Jia, Xing Hu, Physica B 407, 1990 (2012)
A Molecular Dynamics Simulation of Self-diffusion on Fe Surface, C. Q. Wang, Y. Jia, Appl. Surf. Sci. 258, 4294–4300 (2012)
Threadlike tin clusters with high thermal stability based on fundamental units, H. S. Li, H. B. Du, W. G. Chen, Q. Q. Shan, Q. Sun, Z. X. Guo, and Y. Jia, J. Phys. Chem. C 113, 231 (2012)
Li and Na Co-decorated carbon nitride nanotubes as promising new hydrogen storage media，Yu Sheng Wang, Meng Li, Fei Wang, Qiang Sun, Yu Jia, Physics Letters A 376, 631–636 (2012)
First-principles study of nanoscale friction between graphenes, Wang Jian-Jun, Wang Fei, Yuan Peng-Fei, Sun Qiang, Jia Yu, Acta Phys. Sin. 61, 095204 (2012)
Oxygen vacancy formation and migration in Sr- and Mg-doped LaGaO3: A Density Functional Theory study, Zhang Jie, Liang Er-Jun, Sun Qiang, and Jia Yu, Chin. Phys. B 21, 047201 (2012)
2011
Electric field and stepped barrier effects on hydrogenic impurity states in semiconducting stepped quantum wells, C. X. Xia, Y. P. Zhu, S. Y. Wei, Y. Jia, J. Appl. Phys. 110, 124325 (2011).
Structural, energetic and thermodynamic analyses of Ca(BH4)2·2NH3 from first principles calculations, P. F. Yuan, F. Wang, Q. Sun, Y. Jia, Z. X. Guo, J. Solid State Chem. 185, 206 (2011).
Donor impurity states in wurtzite InGaN staggered quantum wells, C. X. Xia, Y. L. Jia, S. Y. Wei, Y. Jia, H. N. Spector, Appl. Phys. Lett. 99, 203110 (2011)
Li and Ca Co-decorated carbon nitride nanostructures as high-capacity hydrogen storage media, Y. S. Wang, Y. Ji, M. Li, P. F. Yuan, Q. Sun, Y. Jia, J. Appl. Phys. 110, 094311 (2011).
Barrier width and built-in electric field effects on hydrogenic impurity in wurtzite GaN/AlGaN quantum well, Y. N. Wei, Y. Ji, Q. Sun, C. X. Xia, Y. Jia, Physica E 44, 511(2011).
Single Adatom Adsorption and Diffusion on Fe Surfaces, C. Q. Wang, D. H. Chang, C. J. Tang, J. F. Su, Y. S. Zhang, Y. Jia, J. Mod. Phys. 2, 1067 (2011).
A single point defect diffusion near a Cu (100) surface, C. Q. Wang, C. J. Tang, J. F. Su, Y. S. Zhang, Q. S, Y. Jia, Solid State Sci. 13, 1989(2011).
Quantum stability and superconducting properties of ultrathin alloy films made from bulk immiscible elements: Pb and Ga, E. J. Moon, M. M. Ozer, Y. Jia, G. Duscher, J. R. Thompson, Z. Y. Zhang, H. H. Weitering, Phys. Rev. B 84, 125415(2011).
Antiferromagnetism of perovskite EuZrO(3) from a first-principles, Z. L. Zhu, J. H. Gu, Y. Jia, X. Hu, Physica B 406, 3985-3987 (2011).
Surface alloy formation of noble adatoms adsorbed on Si(111)-root 3 x root 3-Pb surface: a first-principles study, C. Li, F. Wang, Q. Sun, Y. Jia, J. Phys. Condens. Matt. 23, 265001 (2011).
Structural stabilities and diffusion of small Fe clusters on Fe (110) surface: A molecular dynamics study, C. Q. Wang, Y. S. Zhang, Y. Jia, Appl. Surf. Sci. 257, 9329-9334 (2011).
Hydrogen Storage Materials Based on Single-Layer Aluminum Nitride Nanostructures, Y. S. Wang, P. F. Yuan, M. Li, Q. Sun, Y. Jia, Chin. Phys. Lett. 28, 116801(2011).
First-principles study of elastic properties of high hydrogenated single-walled carbon nanotube, L. J Pan, W. G. Chen, Q. Sun, X. Hu, F. Wang, Y. Jia, Physica B 406, 2772-2776(2011).
First-principles investigation of C(60) molecule adsorption on a diamond(100)-2 x1 surface, W. G. Chen, C. Li, L. J. Pan, F. Wang, Q. Sun, Y. Jia, Modelling Simul. Mater. Sci. Eng. 19, 045001(2011).
First-principles study of Friedel oscillations normal to the low index surfaces of Al, J. M. Li, J. J. Wang, Q. Sun, Y. Jia, Physica B 406, 2767-2771(2011).
Ab initio study of larger Pb(n) clusters stabilized by Pb(7) units possessing significant covalent bonding, H. S. Li, Y. Ji, F. Wang, S. F. Li, Q. Sun, Y. Jia, Phys. Rev. B. 83, 075429 (2011).
Electronic Properties of Boron Nanotubes under Uniaxial Strain: a DFT study, L. J. Pan, Y. Jia, Q. Sun, X. Hu, Chin. Phys. Lett. 28, 087103 (2011).
Electronic Density Decay Lengths of Pb Films from First Principles Calculations, M. Li, H. B. Jin, J. M. Li, Q. Sun, Y. Jia, Chin. Phys. Lett. 28, 047302 (2011).
2010
Unusual titanium diffusion on a diamond(100) 2x1 surface at submonolayer coverage, J. M. Li, W. G. Chen, C. Li, Y. L. Song, and Y. Jia, Europhysics letters 92, 46005(2010).
Hydrogen storage in Li and Ti decorated borazine: A first-principles study, M. Li, J. M. Li, Q. A. Sun, and Y. Jia, Journal of Applied Physics 108, 064326(2010).
First-principles calculations on the role of Ni-doping in Cu-n clusters: From geometric and electronic structures to chemical activities towards CO2, S. L. Han, X. L. Xue, X. C. Nie, H. Zhai, F. Wang, Q. Sun, Y. Jia, S. F. Li, and Z. X. Guo, Physics Letters A 374, 4324-4330 (2010).
Strong Quantum Size Effects in Pb(111) Thin Films Mediated by Anomalous Friedel Oscillations, Y. Jia, B. A. Wu, C. Li, T. L. Einstein, H. H. Weitering, and Z. Y. Zhang, Physical Review Letters 105, 066101(2010).
hcp metal nanoclusters with hexagonal A-A bilayer stacking stabilized by enhanced covalent bonding, S. F. Li, H. S. Li, X. L. Xue, Y. Jia, Z. X. Guo, Z. Y. Zhang, and X. G. Gong, Physical Review B 82, 035443(2010).
First-principles study on the electronic and optical properties of SnxGe1-x, G. Wang, S. Wu, Z. H. Geng, S. Y. Wang, L. Y. Chen, and Y. Jia,Optics Communications 283, 4307-4309 (2010).
First-principles study of structural and electronic properties of zincblende AlxIn1-xN, F. Wang, S. F. Li, Q. A. Sun, and Y. Jia,Solid State Sciences 12, 1641-1644 (2010).
Magnetic Properties of CumOn Clusters: A First Principles Study, F. Yang, Q. A. Sun, L. L. Ma, Y. Jia, S. J. Luo, J. M. Liu, W. T. Geng, J. Y. Chen, S. Li, and Y. Yu, Journal of Physical Chemistry A 114, 8417-8422 (2010).
First-principles study of quantum size effects in ultrathin Pb-Bi metal alloy films, Y. Jia, S. Y. Wang, W. G. Chen, Q. Sun, H. H. Weitering, and Z. Y. Zhang, Physical Review B 81, 245425(2010)
Stability and electronic properties of the O-terminated Cu2O(111) surfaces: First-principles investigation, C. Li, F. Wang, S. F. Li, Q. Sun, and Y. Jia, Physics Letters A 374, 2994-2998 (2010).
Studies of the Electronic and the Optical Properties of the Ordered Ternary Alloys X0.5Y0.5O2(X, Y = Si, Ge, Sn) by Using First-principles Calculations, Z. H. Geng, G. Wang, S. Wu, S. Y. Wang, L. Y. Chen, and Y. Jia, Journal of the Korean Physical Society 56, 1311-1314 (2010).
First-Principles Investigation Of Structural and Electronic Properties Of The Reconstructed ZnO (000(1)over-bar) and (0001) (√3×√3)-R30 degrees Surfaces, J. M. Li, C. Li, F. Wang, Q. Sun, and Y. Jia, Modern Physics Letters B 24, 2803-2814 (2010).
Noble and alkali adatoms on a Si(111)√3×√3-Ag surface: a first-principles study, X. Xie, J. M. Li, W. G. Chen, F. Wang, S. F. Li, Q. Sun, and Y. Jia,Journal of Physics-Condensed Matter 22, 085001 (2010).
First-principles Study on the Electronic Structures and the Optical Properties of Hg1-xCdxTe, G. Wang, S. Wu, Z. H. Geng, S. Y. Wang, L. Y. Chen, and Y. Jia, Journal of the Korean Physical Society 56, 1307-1310 (2010).
Influence of Co-O bond length on the spin state of Co in cobaltite perovskites RCoO3 (R = Y, Ho), Z. L. Zhu, J. H. Gua, Y. Jia, and X. Hu, Solid State Physics 247, 308-312 (2010).
Influence of High Atomic Hydrogenation on the Electronic Structure of Zigzag Carbon Nanotubes: A First-Principles Study, L. J. Pan, W. G. Chen, R. Q. Zhang, X. Hu, and Y. Jia, Chinese Physics Letters 27, 077304(2010).
2009
Role of Ag-doping in small transition metal clusters from first-principles simulations, S. F. Li, Zelun Shao, Shuli Han, Xinlian Xue, F. Wang, Q. Sun, Yu Jia, and Z. X. Guo, J. Chem. Phys.131, 184301(2009).
New tetramer structures in the initial process of Si homoepitaxial growth on Si (001), C.Q. Wang, Y.S. Zhang, Yu Jia. Applied Surface Science 256,744 (2009).
First-principles investigation of mechanical and electronic properties of MNNi3 (M=Zn, Mg, or Cd), Chong Li, W. G. Chen, Fei Wang, S. F. Li, Q. Sun, Songyou Wang, and Yu Jia, Journal of Applied Physics, 105,123921 (2009).
A new Si tetramer structure on Si (001), Wang CQ, Zhang YS, Jia Y, Solid State Science, 11(9), 1661(2009).
Ab Initio Study on Thermal and Chemical Stabilities of Silicon Monoxide Clusters, Shu-Ping Huang and Rui-Qin Zhang, Hai-Sheng Li and Yu Jia, The Journal of Physical Chemistry C 113 (29), 12736-12741.( 2009)
First-principles calculation of the 6.1 A ring family bowing parameters and band offsets. Fei Wang, Yu Jia, S.F. Li, Q. Sun, J. Appl. Phys., 105, 043101 (2009).
Studies of the electronic and optical properties of BaMxO1-x (M=S, Se, Te) using first-principle calculations, Wen Gu, Wang Song-You, Ming Xu, Chen Yue-Rui, Chen Liang-Yao, Yu Jia, Optics Communications 282, 48-52 (2009).
2008
Finite size effects on the electromagnetic field enhancement from low-dimensional silver nanoshell dimer arrays, Youlin Song, Ke Zhao, Yu Jia, Xing Hu, and Zhenyu Zhang, J. Chem. Phys. 129, 204506 (2008).
Theoretical Study on the Point Defects in N-Doped Anatase TiO2, Pei, Fei, Wu, Song, Wang, Gang, Xu, Ming, Wang, Song-You, Chen, Liang-Yao, Jia, Yu, Journal of the Korean Physical Society, 53, 2292-2298 (2008).
Theoretical and Experimental Investigations of the Optical Properties of Ge2Sb2Te5 for Multi-State Optical Data Storage, Ming Xu, Shen-Jin Wei, Song Wu, Fei Pei, Jing Li, Song-You Wang, Liang-Yao Chen and Yu Jia, Journal of the Korean Physical Society, 53, 2265-2269 (2008).
Adsorption and diffusion of adatoms on Ru(0001): a first-principles study, Yunhao Lu, Sun, Q., Yu Jia, He, P., Surface Science, 602, 2502 (2008).
Electronic structure, bonding and phonon modes in the negative thermal expansion materials of Cd(CN)2 and Zn(CN)2, Pei Ding, Liang, E.J., Yu Jia, Du, Z.Y., Journal of Physics: Condensed Matter, 20, 275224 (2008).
First-principles calculations of carbon nanotubes adsorbed on diamond (100) surfaces, Li Yan, Qiang Sun, Yu Jia, J. of Phys.: Cond. Matt., 20, 225016 (2008).
Chemical mechanism of surface-enhanced resonance Raman scattering via charge transfer in pyridine-Ag2 complex, Mengtao Sun, Songbo Wan, Yajun Liu, Yu Jia, Hongxing Xu, Journal of Raman Spectroscopy, 39, 402 (2008).
Adsorption structure of germanium on the Ru(0001) surface, Y.H. Lu, Y. Jia, H.J. Zhang, B. Song, H.Y. Li, S.N. Bao and P. He, Applied Surface Science, 254, 431-435 (2008).
2007
Upward self-diffusion of adatoms and small clusters on facets of fcc metal (110) surfaces, Haili Yang, Qiang Sun, Zhenyu Zhang and Yu Jia, Phys. Rev. B, 76, 125417 (2007).
Structural and electronic properties of Run clusters(n=2–14) studied by first- principles calculations, S.F. Li, H.S. Li, Jing Liu, X.L. Xue, Y.T. Tian, Hao He, and Yu Jia, Phys. Rev. B, 76, 045410 (2007).
Tuning the Quantum Stability and Superconductivity of Ultrathin Metal Alloys, Mustafa M. Özer, Yu Jia, Zhenyu Zhang, James R. Thompson, Hanno H. Weitering, Science, 316 ,1594 (2007)
Adsorption structure of germanium on the Ru(0001) surface, Lu YH, Jia Yu, Zhang HJ, Song B, Li HY, Bao SN, He P, Appl. Surf. Sci., 254, 431 (2007)
Electron emission degradation of nano-structured sp(2)-bonded amorphous carbon films, Lu ZL, Wang CQ, Jia Yu, Zhang BL, Yao N, Chinese Physics, 16, 843 (2007)
Reduction of surface work function of nano-amorphous carbon film due to hydrogen chemisorption, Lu ZL, Wang CQ, Yao N, Jia Yu, Zhang BL, Diffusion and Defect Data Part B, 121-123, 701-4, (2007)
Molecular dynamics simulations of crack propagating along different orients in silicon, Guo P, Wang XQ, Guo ZB, Song YL, Jia Yu, Journal of Functional Materials, 38, 612-615 (2007)
Emergence of magnetism in titanium nanowires, Zhu ZL, Guo JH, Jia Yu, Physica B, 387, 190-193 (2007)
2006
Optical properties of cubic Ti3N4, Zr3N4, and Hf3N4, Ming Xu, Songyou Wang, Gang Yin, Jing Li, Yuxiang Zheng, and Liangyao Chen, Yu Jia, Applied Physics Letters, 89, 151908 (2006).
Quantum size effects in Pb films from first principles: The role of the substrate, Yu Jia, Wu Biao, H.H. Weitering, Zhenyu Zhang, Phys. Rev. B,74,035433(2006).
PtN in zinc-blende structure: An unstable metallic transition nitride compound, Wang Song- You, Duan Guo-Yu, Qiu Jian-Hong, Jia Yu, Chen Liang-Yao, Acata Physica Sinica, 55, 1979 (2006)
Stable cubic metal-semiconductor alloy clusters: X4Y4 (X=Cu, Ag, Au, Ti; Y=C, Si), S.F. Li, X.L. Xue, Yu Jia, G.F. Zhao, M.F. Zhang, X.G. Gong, Phys. Rev. B, 73, 135401(2006).
Theoretical investigation of the electronic and optical properties of pseudocubic Si3P4, Ge3P4 and Sn3P4, Ming Xu, Songyou Wang, Gang Yin, and Liangyao Chen, JiaYu, Optics Express,14, 710(2006).
First-principles studies on the adsorption of molecular oxygen on Ba(110) surface, S. F. Li, X Xue, P Li, X Li, Yu Jia, Physics Letters A, 352, 526 (2006).
The calculation of the surface energy of high-index surfaces of silicon at zero temperature, Wang SJ, Song YL, Zhao XL, Wang XJ, Liu JH, Li JM, Jia Yu, Surface Review and Letters, 13, 841-846 (2006)
First-principles study of the electronic properties of GaAs(114)A (2x1) surface, Wang SJ, Song YL, Zhao XL, Wang XJ, Liu JH, Li JM, Jia Yu, Surface Review and Letters B, 20, 1275-1285 (2006)
Density functional calculations for ferrornagnetic Mn3Ge with a Cu3Au-type structure, Kong YF, Wang SY, Xu M, Yin G, Chen LY, Jia Yu, Journal of the Korean Physical Society, 49, 2188-2191 (2006)
Ab initio studies on the reaction of O-2 with Ba-n (n=2,5) clusters, Li SF, Xue X, Chen G, Yuan DW, Jia Yu, Gong XG, Journal of Chemical Physics, 124, (2006)
2005
The dynamic control of the template s in selectivity growth from their isomers and the growth mechanism of CVD diamond, Ma Bing-Xian, Jia Yu, Yao Ning, Yang Shi-E, Zhang Bing-Lin, Acata Physica Sinica, 54, 4300 (2005)
Molecular dynamics simulations of various metastable structures on Si(001) at different temperatures, Wang CQ, Jia Yu, Ma BX, Wang SY, Qin Zhen, Wang Fei, Wu Le-Ke, Li Xin-Jian, Acata Physica Sinica 54, 4313 (2005)
Quantum stability and reentrant bilayer-by-bilayer growth of atomically smooth Pb films on semiconductor substrates, M. Murat, Yu Jia, Biao Wu, ZY Zhang, Hanno Weitering, Physical Review B, 72, 113409(2005).
Influence of structure on adhesion of grains in CVD diamond films, Ma Bing-Xian, Yao Ning, Jia Yu, Yang Shi-E, Lu Zhan-Ling, Fan Zhi-Qin, Zhang Bing-Lin, Acata Physica Sinica 54, 2853 (2005)
Initial Stages of Ti Growth on Diamond (100) Surfaces: From Single Adatom Diffusion to Quantum Wire Formation, Yu Jia, Wenguang Zhu, E. G. Wang, Yuping Huo, and Zhenyu Zhang, Phys. Rev. Lett, 94,086101 (2005)
Quantum states of a trapped dirac particle in a pseudoscalar potential, Yao QK, Li DM, Lia Y, Ma GW, Inter. Journal of Theroetical Physics, 44, 1621-1627 (2005)
The geometric and electronic properties of the PbSe(001) surface, Song Y.L., Li T.P., Ma J.X , Li JM, Liu JH, Jia Yu, Joural of Functional Materials, 36, 1350 (2005)
2004
Electronic structure Of the stable GaAs(2 5 11)surface, Jia Yu, Yang Shi-E, Ma Bing-Xian, Li Xin-Jian, Hu Xing, A
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