发表论文

Publications

共 280 篇
2012
First-principles prediction of a new class of photovoltaic materials: I-III-IV2-V4 phosphides
Jiahong Ma,Shiyuan Lin,Guanghan Fan*,Guangrui Yao,and Yu-Jun Zhao*
J. Appl. Phys. 112,053102(2012) . [Link] [PDF]
2012
First-Principles Study of Biaxial Strain Effect on Hydrogen Adsorbed Mg (0001) Surface
Jia-Jun Tang,Xiao-Bao Yang,Ming Chen,Min Zhu,and Yu-Jun Zhao*
J. Phys. Chem. C 116,14943(2012). [Link] [PDF]
2012
Inverse NiO1-x/Cu Catalyst with High Activity towards Water-Gas Shift
Li-Yong Gan,and Yu-Jun Zhao*
J. Phys. Chem. C 116,16089(2012). [Link] [PDF]
2012
Transition-metal dispersion on carbon doped boron nitride sheets: applications for high-capacity hydrogen storage
Ming Chen,Yu-Jun Zhao,Ji-Hai Liao,and Xiao-Bao Yang*
Phys. Rev. B 86,045459(2012). [Link] [PDF]
2012
Theoretical investigation of structural stability and electronic properties of hydrogenated silicon nanocrystals: size,shape and surface reconstruction
Hongdo Lu,Yu-Jun Zhao,Xiao-Bao Yang*,and Xu Hu*
Phys. Rev. B 86,085440(2012). [Link] [PDF]
2012
Transparent and flexible selenium nanobelt-based visible light photodetector
Lin-Bao Luo*,Xiao-Bao Yang*,Feng-Xia Liang,Jian-Sheng Jie*,Qiang Li,Zhi-Feng Zhu,Chun-Yan Wu,Yong-Qiang Yu,and Li Wang
CrystEngComm 14,1942(2012). [Link] [PDF]
2011
First-Principles Studies of Mn doped LiCoPO4
Zhi-ping Lin,Yan-Ming Zhao*,Yu-Jun Zhao
Chin. Phys. B 20,018201(2011). [Link] [PDF]
2011
First-principles investigation of Zn(Cd) doping on the electronic structure and magnetic properties of CoFe2O4
Yu-Hua Hou,Yu-Jun Zhao,Zhong-Wu Liu,H.Y. Yu,X. C. Zhong,W. Q. Qiu,D.C. Zeng*,and L.S. Wen
J. Appl. Phys. 109,07A502(2011). [Link] [PDF]
2011
Oxygen Vacancy in LiTiPO5 and LiTi2(PO4)3: A First-Principles Study
Li-Juan Chen,Yu-Jun Zhao*,Jia-Yan Luo,and Yong-Yao Xia
Phys. Lett. A 375,934(2011). [Link] [PDF]
2011
Stable Antiferromagnetism of Orthorhombic BiCrO3 under Pressure: A Theoretical Study
Huan Wang,Xi Chen,Xing-Yuan Chen,and Yu-Jun Zhao*
Adv. Mater. Res. 298,243(2011). [Link] [PDF]
2011
Stability of BiAlO3 and its vacancy defects: A first-principles study
Zhi-Ping Lin*,Yu-Jun Zhao,Yan-Ming Zhao
Phys. Lett. A 3,633(2011). [Link] [PDF]
2011
Energetics and structure of Ti defects and their effect on decomposing of NaAlH4
C. K. Huang,Yu-Jun Zhao,H. Wang,J. Guo,and M. Zhu*
Phys. Chem. Chem. Phys. 13,552(2011). [Link] [PDF]
2011
Effect of Biaxial Strain on Half-metallicity of Transition Metal Doped Zinc-blende ZnO and GaAs: A First-principles Study
Li-Juan Chen,Ren-Yu Tian,Xiao-Bao Yang,and Yu-Jun Zhao*
J. Phys. D: Appl. Phys. 44,205002(2011) [Link] [PDF]
2011
P�Cn codoping induced enhancement of ferromagnetism in Mn-doped In2O3: A first-principles study
Wen-Yan Ke,Shi-Fei Qi*,Yu-Jun Zhao,and Xiao-Hao Xu
Physica B 406,1818(2011). [Link] [PDF]
2011
Theoretical Study of CO Adsorption and Oxidation on the Gold-Palladium Bimetal Clusters
Song-Lin Peng,Li-Yong Gan,Ren-Yu Tian,Yu-Jun Zhao*
Comp. Theo. Chem. 977,62(2011). [Link] [PDF]
2011
Ground states of group-IV nanostructures: magic structures of diamond nanocrystals and Silicon quantum dots
Xiaobao Yang*,Yu-Jun Zhao,Hu Xu,Boris I. Yakobson
Phys. Rev. B 83,205314(2011). [Link] [PDF]
2011
First-principles study of Be doped CuAlS2 for p-type transparent conductive materials
Dan Huang*,Yu-Jun Zhao*,Ren-Yu Tian,Di-Hu Chen,Jian-jun Nie,Xin-Hua Cai,and Chun-Mei Yao
J. Appl. Phys. 109,113714(2011). [Link] [PDF]
2011
AlH3-mediated mechanism in hydriding/dehydriding of NaAlH4
C. K. Huang,Yu-Jun Zhao,H. Wang,J. Guo,and M. Zhu*
Int. J. Hydrogen Energy 36,9767(2011). [Link] [PDF]
2011
Interaction between NO and Na,O,S,Cl on Au and Pd(111) Surfaces: A Comparison with CO
Li-Yong Gan,Ren-Yu Tian,Xiao-Bao Yang,Song-Lin Peng,Yu-Jun Zhao*
Phys. Chem. Chem. Phys. 13,14466(2011). [Link] [PDF]
2011
Theoretical study of the influence of Na on CO adsorption and dissociation on Pd(111): Long-range or short-range interactions between co-adsorbates?
Li-Yong Gan,Ren-Yu Tian,Xiao-Bao Yang,Yu-Jun Zhao*
Chem. Phys. Lett. 511,33(2011). [Link] [PDF]
2011
Fe,Mn,and Cr doped BiCoO3 for Magnetoelectric application: A First-Principles Study
Xing-Yuan Chen,Ren-Yu Tian,Jian-Ming Wu,Yu-Jun Zhao*,Hang-Chen Ding,and Chun-Gang Duan*
J. Phys.: Condens. Matter. 23,326005(2011). [Link] [PDF]
2011
Surface Defects-Induced p-type Conduction of Silicon Nanowires
Lin-Bao Luo,Xiao-Bao Yang,Feng-Xia Liang,Hu Xu,Yu Zhao,Xing Xie,Wen-Feng Zhang,and Shuit-Tong Lee*
J. Phys. Chem. C 115,18453(2011). [Link] [PDF]
2011
Surface Dangling Bond-Mediated Molecules Doping of Germanium Nanowires
Lin-bao Luo*,Xiao-bao Yang,Feng-xia Liang,Jian-sheng Jie*,Chun-yan Wu,Li Wang,Yong-qiang Yu,and Zhi-feng Zhu
J. Phys. Chem. C 115,24293(2011) [Link] [PDF]
2010
Structural,Electronic,and Magnetic Properties of Partially inverse Spinel CoFe2O4: A First-Principles Study
Yu-Hua Hou,Yu-Jun Zhao,Zhong-Wu Liu,H.Y. Yu,X. C. Zhong,W. Q. Qiu,D.C. Zeng*,and L.S. Wen
J. Phys. D: Appl. Phys. 44,445003(2010). [Link] [PDF]
2010
First-principles study of CuAlS2 for p-type transparent conductive material
Dan Huang,Ren-Yu Tian,Yu-Jun Zhao*,Jian-jun Nie,Xin-Hua Cai,and Chun-Mei Yao
J. Phys. D: Appl. Phys. 43,395405(2010). [Link] [PDF]
2010
Charge effect in S enhanced CO adsorption: A theoretical Study of CO on Au,Ag,Cu and Pd (111) surfaces co-adsorbed with S,O,Cl,and Na
Li-Yong Gan and Yu-Jun Zhao*
J. Chem. Phys. 133,094703(2010). [Link] [PDF]
2010
Comparison of S Poisoning Effects on Pd,Au,and Bimetallic PdAu(111) Surfaces
Li-Yong Gan,Yu-Xia Zhang,and Yu-Jun Zhao*
J. Phys. Chem. C 114,996(2010). [Link] [PDF]
2010
First-Principles Investigation of the Electronic Structure and Magnetic Properties for Co-Doped Fe3O4
Yu-Hua Hou,Yu-Jun Zhao,D. C. Zeng*,Zhong-Wu Liu,and L.S. Wen
Mater. Sci. Forum 654-656,1678(2010). [Link] [PDF]
2009
Electronic structure and magnetic couplings in anatase TiO2:V codoped with N,F,Cl
Dan Huang,Yu-Jun Zhao*,D. H. Chen,and Y. Z. Shao
J. Phys.: Condens. Matter. 21 125502(2009). [Link] [PDF]
2009
The Li-site and metal-site ion doping in phosphate-olivine LiCoPO4: A first-principles study
Zhi-Ping Lin,Yu-Jun Zhao,and Yan-Ming Zhao*
Chin. Phys. Lett. 26,038202(2009). [Link] [PDF]