发表论文

Publications

共 277 篇
2017
FerromagneticWeyl semimetal phase in a tetragonal structure
Y. J. Jin+,R. Wang+,Zhong-Jia Chen+,J. Z. Zhao,Yu-Jun Zhao,and H. Xu*
Phys. Rev. B 96,201102(2017). [Link] [PDF]
2017
Two-Dimensional Semiconducting Boron Monolayers
Shao-Gang Xu+,Xiao-Tian Li+,Yu-Jun Zhao,Ji-Hai Liao,Wang-Ping Xu,Xiao-Bao Yang*,and Hu Xu*
J. of American Chem. Soc. 139,17233(2017). [Link] [PDF]
2017
An extended cluster expansion for ground states of heterofullerenes
Yun-Hua Cheng,Ji-Hai Liao,Yu-Jun Zhao,and Xiao-Bao Yang*
Sci. Reports 7,16211(2017). [Link] [PDF]
2017
Phonon-mediated superconductivity in Mg intercalated bilayer borophenes
Ji-Hai Liao,Yin-Chang Zhao*,Yu-Jun Zhao,Hu Xu,and Xiao-Bao Yang*
Phys. Chem. Chem. Phys. 19,29237(2017) . [Link] [PDF]
2017
Role of metal impurity in hydrogen diffusion from surface into bulk Magnesium: A theoretical study
Zhao-Yi Wang and Yu-Jun Zhao*
Phys. Lett. A 381,3696(2017). [Link] [PDF]
2017
Structural Stabilities and Electronic Properties of Mg28-nAln Clusters: A First-Principles Study
Bao-Juan Lu,Xiao-Tian Li,Yu-Jun Zhao,Zhao-Yi Wang,Xiao-Bao Yang*
AIP Advance 7,095023(2017). [Link] [PDF]
2017
Effects of Organic Cation on the Defect Physics of Tin Halide Perovskites
Tingting Shi*,Haishan Zhang,Weiwei Meng,Qiang Teng,Meiyue Liu,Xiao-Bao Yang,Yanfa Yan,Hin-Lap Yip*,Yu-Jun Zhao*
J. Mater. Chem. A 5,15124(2017). [Link] [PDF]
2016
Complexity of H-bonding between polar molecules on Si(100)-2 × 1 and Ge(100)-2 × 1 surfaces
Xiang Huang,Ren-Yu Tian,Xiao-Bao Yang,and Yu-Jun Zhao*
Surf. Sci. 651,187(2016). [Link] [PDF]
2016
Monolayer hexagonal arsenene with tunable electronic structures and magnetic properties via impurity doping
Zhongjun Li,Wei Xu,Yuanqin Yu,Hongyang Du,Kun Zhen,Jun Wang,Linbao Luo*,Huaili Qiua and Xiaobao Yang*
J. Mater. Chem. C 4,362(2016). [Link] [PDF]
2016
Understanding the high p-type conductivity performance in Cu-excess CuAlS2: a first-principles study
Dan Huang*,Yu-Jun Zhao,WenJuan Tang,Xianqing Liang,Changsheng Li,ChunMei Yao,and Jin Guo*
Appl. Phys. Express 9,031202(2016). [Link] [PDF]
2016
The structural evolution of hydrogenated silicon carbide nanocrystals: an approach from bond energy model,Wang-Landau method and first-principles studies
Ya-Ting Wang,Yu-Jun Zhao,and Xiao-Bao Yang*
J. Phys. D: Appl. Phys. 49,245305(2016). [Link] [PDF]
2016
Ultrafast Long-Range Charge Separation in Organic Photovoltaics: Promotion by Off-Diagonal Vibronic Couplings and Entropy Increase
Yao Yao,Xiaoyu Xie,and Haibo Ma*
J. Phys. Chem. Letters 7,4830(2016). [Link] [PDF]
2016
High-coverage stable structures of 3d transition metal intercalated bilayer graphene
Ji-Hai Liao,Yu-Jun Zhao,Jia-Jun Tang,Xiao-Bao Yang*,and Hu Xu*
Phys. Chem. Chem. Phys. 18,14244(2016). [Link] [PDF]
2016
Temperature effect on the structural stabilities and electronic properties of X22H28 (X=C,Si and Ge) nanocrystals: A first-principles study
Xiao-Lin Deng,Yu-Jun Zhao,Ya-Ting Wang,Ji-Hai Liao,and Xiao-Bao Yang*
AIP Advances 6,125112(2016). [Link] [PDF]
2016
Theoretical Investigations of the Interaction between Transition-Metal and Benzoquinone: Metal Dispersion and Hydrogen Storage
Xiang Huang,Yu-Jun Zhao,Ji-Hai Liao,Xiao-Bao Yang*
Int. J. of Hydrogen Energy 41,11275(2016). [Link] [PDF]
2016
The nucleation and growth of borophene on the Ag(111) surface
Shao-Gang Xu,Yu-Jun Zhao,Ji-Hai Liao,Xiao-Bao Yang*,and Hu Xu
Nano Research 9,2616(2016). [Link] [PDF]
2016
Competition between Pauling exclusion and H-bonding: H2O and NH3 on Silicene
Xiang Huang,Ren-Yu Tian,Xiao-Bao Yang,and Yu-Jun Zhao*
J. Phys. Chem. C 120,19151(2016). [Link] [PDF]
2015
Theoretical investigations on the electronic modulation of diamond nanocrystals by sulfur modification
Wei-Miao Hao and Xiao-Bao Yang*
Acta Phys. Sin. (in Chinese) 64,056102(2015). [Link] [PDF]
2015
Quasilattice-conserved optimization of the atomic structure of decagonal Al-Co-Ni quasicrystals
Xiao-Tian Li,Xiao-Bao Yang,and Yu-Jun Zhao*
Chin. Phys. Lett. 32,036102(2015). [Link] [PDF]
2015
Theoretical search for half-Heusler topological insulators
Shi-Yuan Lin,Ming Chen,Xiao-Bao Yang,Yu-Jun Zhao*,Shu-Chun Wu,Claudia Felser,and Binghai Yan*
Phys. Rev. B 91,094107(2015). [Link] [PDF]
2015
First-principles study of Mg/Al2MgC2 heterogeneous nucleation interfaces
Hai-Lei Wang,Jia-Jun Tang,Yu-Jun Zhao,and Jun Du*
Appl. Surf. Sci. 355,1091(2015). [Link] [PDF]
2015
Express penetration of hydrogen on Mg(10-13) along the close-packed-planes
L.Z. Ouyang,J.-J. Tang,Yu-Jun Zhao,H. Wang,X. D. Yao*,J.W. Liu,J. Zou,and M. Zhu*
Scientific Reports 5,10776(2015). [Link] [PDF]
2015
Understanding the stable boron clusters: a bond model and first-principles calculations based on High-Throughput screening
Shao-Gang Xu,Yu-Jun Zhao,Ji-Hai Liao,and Xiao-Bao Yang*
J. Chem. Phys. 142,214307(2015). [Link] [PDF]
2015
First-principles study of the electronic and optical properties of BiTiO3
Zui-Fen Luo,Wei-Fu Chen,Meng-Hui Fan,Jia-Jun Tang,and Yu-Jun Zhao*
Acta Phys. Sin. (in Chinese) 64,147102(2015). [Link] [PDF]
2015
Controllable hydrogen adsorption and desorption by Strain modulation on Ti decorated defective graphene
Ji-Hai Liao,Yu-Jun Zhao,and Xiao-Bao Yang*
Int. J. Hydrogen Energy 40,12063(2015). [Link] [PDF]
2014
The oxygen octahedral distortion induced magnetic enhancement in multiferroic Bi1-xYbxFe0.95Co0.05O3 powders
Long-Sheng Chen,Yong-Hou He,Zhong-Quan Mao,Yu-Jun Zhao,and Xi Chen*
J. Alloys Comp. 604,327(2014). [Link] [PDF]
2014
First-Principles Prediction of Robust Half-Metallic Te-based Half-Heusler Alloys
Shi-Yuan Lin,Xiao-Bao Yang,and Yu-Jun Zhao*
J. Mag. Mag. Mat. 350,119(2014). [Link] [PDF]
2014
The structure,electronic and electrochemical properties of Li-rich metal phosphate by first-principles study
Zhi-Ping Lin*,Yu-Jun Zhao,Yan-Ming Zhao,and Jian-Tie Xu
J. Phys. D: Appl. Phys. 47,025301(2014). [Link] [PDF]
2014
Theoretical study of magnetic phase transitions of cubic SrMnO3 under physical and chemical pressures
Xing-Yuan Chen,Wei-Ling Zhu,Shi-Yuan Lin,and Yu-Jun Zhao*
Comp. Mater. Sci. 83,394(2014). [Link] [PDF]
2014
An efficient algorithm for spatially-correlated random fields generation and its applications on the two-phase material
Xin-Wei Tang,Xiao-Bao Yang*,and Yuan-De Zhou
Solid State Comm. 182,30(2014). [Link] [PDF]