List of Publications

Group_Publications@SCUT

(Personal list of Profs. Yu-Jun Zhao, Xiao-Bao Yang, Yao Yao)
-----2019-----
155. "Diverse Electronic Properties of Polymorphic Graphyne",
Shao-Gang Xu+, Xiao-Tian Li+, Zhong-Jia Chen, Yu-Jun Zhao, Xiu-Wen Zhang*, Xiao-Bao Yang*, submitted.
154. "Metal-Ligand-Fragment-Templated Porous Metal-Silica Materials with Tunable Pore Structures and Constituents for Efficient Aerobic Oxidation of Cyclohexane",
Jiahui Ye, Jiajun Tang, Yu-Jun Zhao, Chuande Wu*, submitted.
153. "loring microstructure and electrical transportation through tensile stress in Bi2Te3 thermoelectric fibers",
Min Sun, Guowu Tang, Bowen Huang, Zhongjia Chen, Yu-Jun Zhao, Hanfu Wang, Ziwen Zhao, Dongdan Chen, Qi Qian*, and Zhongmin Yang*, submitted.
152. "Sn-C and Se-C co-bonding SnSe/few-layer graphene micro-nano structure: A route to a densely compacted and durable anode for lithium/sodium-ion batteries",
Deliang Cheng, Lichun Yang, Renzong Hu, Jiangwen Liu, Renchao Che, Jie Cui, Yanan Wu, Wanyu Chen, Jianling Huang, Min Zhu*, and Yu-Jun Zhao*, submitted.
151. "Coordination geometry engineering in doped disordered matrix",
Liting Lin, Yunpeng Wang, Bijiao Lan, Jiejie Chen, Shichao Lv, Yu-Jun Zhao, Haohai Yu, Jianhua Hao, Qinyuan Zhang, Zhongmin Yang, Huaijin Zhang, Jiyang Wang, Jianrong Qiu, and Shifeng Zhou, submitted.
150. "Energy Landscape of Au13: A Global View of Structure Transformation",
Xiao-Tian Li+, Shao-Gang Xu+, Xiao-Bao Yang, and Yu-Jun Zhao*, submitted.
149. "Understanding the Decomposition Mechanisms of LiNH2, Mg(NH2)2 and NaNH2: A Joint Experimental and Theoretical Study",
Zhiguo Zhang, Jia-Jun Tang, Yu-Jun Zhao, Yan-Xiong Fang, Wei Li, Huai-Jun Lin*, submitted.
148. "Rational designprinciplesof quantum anomalous Hall effectfrom superlattice-like magnetic topological insulators",
Hongyi Sun, Bowen Xia, Zhongjia Chen, Yingjie Zhang, Pengfei Liu, Qiushi Yao, Hong Tang, Yu-Jun Zhao, Hu Xu and Qihang Liu*, Phys. Rev. Lett. , accepted.
147. "Symmetry-Protected Ideal Type-II Weyl Phonons in CdTe", (abstract/pdf)
B.W. Xia, R. Wang, Z.J. Chen, Yu-Jun Zhao, and H. Xu, Phys. Rev. Lett. , 123, 065501(2019).
146. "Theoretical investigations on stable structures of C60-nNn (n=2~12): symmetry, model interaction, global optimization", (abstract/pdf)
Yun-Hua Cheng, Ji-Hai Liao, Yu-Jun Zhao, Jun Ni, and Xiao-Bao Yang*, Carbon 154, 140(2019).
145. "Tunable ferromagnetic Weyl fermions from a hybrid nodal ring", (abstract/pdf)
B. B. Zheng, Bowen Xia, Rui Wang, Jinzhu Zhao, Zhongjia Chen, Yu-Jun Zhao, and Hu Xu*, npj Computational Materials 5, 74(2019).
144. "Antisymmetric magnetoresistance in van der Waals Fe3GeTe2/graphite/Fe3GeTe2 trilayer heterostructures", (abstract/pdf)
S. Albarakati+, Cheng Tan+, Zhong-Jia Chen+, J. G. Partridge, G. Zheng, L. Farrar, E. L. H. Mayes, M. R. Field1, Changgu Lee, Yihao Wang, Yiming Xiong, Mingliang Tian, Feixiang Xiang, A. R. Hamilton, O. A. Tretiakov, D. Culcer*, Yu-Jun Zhao*, Lan Wang*, Science Advances 5, eaaw0409(2019).
143. "Influence of Ca adsorption on the heterogeneous nucleation of alpha-Mg on Al4C3 particles: First-principles calculation and experiment", (abstract/pdf)
Shu-Qing Yang, Cheng-Bo Li, Jun Du*, Yu-Jun Zhao*, Appl. Surf. Sci. 491, 187(2019).
142. "Insights into the unusual semiconducting behavior in low-dimensional boron", (abstract/pdf)
Shao-Gang Xu+, Xiao-Tian Li+, Yu-Jun Zhao, Wang-Ping Xu, Ji-Hai Liao, Xiu-Wen Zhang, Hu Xu*, and Xiao-Bao Yang*, Nanoscale 11,7866(2019).
141. "Theoretical Study of M-H (M=Ti, V, Zr or Nb) Structure Phase Diagram at High Pressures", (abstract/pdf)
Xue-Yu Zhao, Xiao-Bao Yang, Liuzhang Ouyang, Yu-Jun Zhao*, Int. J. Hydrogen Energy 44,13592(2019).
140. "Role of intrinsic defects on the persistent luminescence of pristine and Mn doped ZnGa2O4", (abstract/pdf)
Yun-Peng Wang, Hai-Shan Zhang, Li-Ting Lin, Shi-Feng Zhou, Yao Yao, Xiao-Bao Yang, and Yu-Jun Zhao*, J. Appl. Phys. 125, 095701(2019).
139. "Transition metal substitution on Mg(10-13) and Mg(0001) surfaces for improved hydrogenation and dehydrogenation: A systematic first-principles study", (abstract/pdf)
Jia-Jun Tang*, Jia-Hui Ye, Yan-Xiong Fang, and Yu-Jun Zhao*, Appl. Surf. Sci. 479, 626(2019).
138. "Ideal Nodal Line Semimetal in a Two-Dimensional Boron Bilayer" (abstract/pdf)
Shao-Gang Xu, Baobing Zheng, Hu Xu*, and Xiao-Bao Yang*, J. Phys. Chem. C 123, 4977(2019).
137. "Robust Twin Pairs of Weyl Fermions in Ferromagnetic Oxides", (abstract/pdf)
B.W. Xia, Y. J. Jin, J. Z. Zhao, Z. J. Chen, B. B. Zheng, Yu-Jun Zhao, R. Wang*, and H. Xu*, Phys. Rev. Lett. 122, 057205(2019).
136. "Ideal half-filled intermediate band position in CuGaS2 generated by Sb-related defect complex: A first-principles study", (abstract/pdf)
Dan Huang, Yang Xue, Wentong Zhou, Jingwen Jiang, Hua Ning, Jin Guo, Yu-Jun Zhao*, Rongzhen Chen, and Clas Persson*, Appl. Phys. Express 12, 021002(2019).
135. "First-principles study of Aziridinium Lead Iodide Perovskite for Photovoltaics", (abstract/pdf)
Qiang Teng, Tingting Shi, and Yu-Jun Zhao*, ChemPhysChem 20, 602(2019).
134. "Hydrogen adsorption, dissociation, and diffusion on high-index Mg(10-13)and their comparisons with Mg(0001): A systematic first-principles study", (abstract/pdf)
Jia-Hui Ye, Yu-Jun Zhao, Yan-Xiong Fang, Huai-Jun Lin, Lei Bai, and Jia-Jun Tang*, Int. J. Hydrogen Energy 44, 4897(2019).
133. "Mg-X (X= Ni, Pd, Ti, Nb) interface and atomic mixture effect: A first-principles study", (abstract/pdf)
Yanan Wu, Xiaotian Li, Zhongjia Chen, Jusong Yu, Shaobin Qiu, Xiao-Bao Yang, and Yu-Jun Zhao*, Mater. Res. Express 6, 016305(2019).
132. "Unveiling Excitonic Dynamics in High-Efficiency Nonfullerene Organic Solar Cells to Direct Morphological Optimization for Suppressing Charge Recombination", (abstract/pdf)
Xiaoyu Liu, Yajie Yan, Alireza Honarfar, Yao Yao, Kaibo Zheng*, and Ziqi Liang*, Adv. Sci., 201802103(2019).
131. "Charge-transfer state dynamics in all-polymer solar cells: formation, dissociation and decoerence", (abstract/pdf)
Jiaqing Huang, Yijie Mo, and Yao Yao*, Phys. Chem. Chem. Phys. 21, 2755(2019).
130. "Ultrafast hole transfer mediated by polaron pairs in all-polymer photovoltaic blends", (abstract/pdf)
Rui Wang+, Yao Yao+, Chunfeng Zhang*, Yindong Zhang, Haijun Bin, Lingwei Xue Zhi-Guo Zhang*, Xiaoyu Xie, Haibo Ma, Xiaoyong Wang, Yongfang Li, and Min Xiao*, Nat. Comm. 10, 398(2019).
-----2018-----
129. "Ideal intersecting nodal-ring phonons in bcc C8", (abstract/pdf)
Y.J. Jin, Z.J. Chen, B.W. Xia, Yu-Jun Zhao, R. Wang*, Hu Xu*, Phys. Rev. B 98, 22103(R)(2018).
128. "Large-gap quantum anomalous Hall phase in hexagonal organometallic frameworks", (abstract/pdf)
Yuanjun Jin, Zhongjia Chen, Bowen Xia, Yu-Jun Zhao, Rui Wang*, Hu Xu*, Phys. Rev. B 98, 245127(2018).
127. "General rules of the sub-band gaps in group-IV (Si, Ge, and Sn)-doped I-III-VI2-type chalcopyrite compounds for intermediate band solar cell: A first-principles study", (abstract/pdf)
Dan Huang, Jing-Wen Jiang, Jin Guo, Yu-Jun Zhao*, Rongzhen Chen, and Clas Persson*, Mater. Sci. Eng. B 236-237, 147(2018).
126. "Optimum driving energy for achieving balanced open-circuit voltage and short-circuit current density in organic bulk heterojunction solar cells", (abstract/pdf)
Wenchao Yang*, Yao Yao, Pengfei Guo, Haibin Sun, and Yongsong Luo*, Phys. Chem. Chem. Phys. 20, 29866(2018).
125. "Establishing a microscopic model for nonfullerene organic solar cells: Self-accumulation effect of charges", (abstract/pdf)
Yao Yao, J. Chem. Phys. 149, 194902(2018).
124. "Ternary Blend Strategy for Achieving High-Efficiency Organic Solar Cells with Nonfullerene Acceptors Involved", (abstract/pdf)
Xiaoyu Liu, Yajie Yan, Yao Yao*, and Ziqi Liang*, Adv. Funct. Mater. 28, 1802004(2018).
123. "Full Quantum Dynamics Simulation of a Realistic Molecular System Using the Adaptive Time-Dependent Density Matrix Renormalization Group Method", (abstract/pdf)
Yao Yao, Ke-Wei Sun, Zhen Luo, Haibo Ma*, J. Phys. Chem. Lett. 9, 413(2018).
122. "Achieving the dehydriding reversibility and elevating the equilibrium pressure of YFe2 alloy by partial Y substitution with Zr", (abstract/pdf)
HL Pang, ZM Li, C Zhou, H. Wang, LZ Ouyang, SR Yuan, Yu-Jun Zhao, M. Zhu*, Int. J. Hydrogen Energy 43, 14541(2018).
121. "Transition Metal doped Smart Glass with Pressure and Temperature Sensitive Luminescence", (abstract/pdf)
Shichao Lv, B Shanmugavelu, Yunpeng Wang, Qiannan Mao, Yu-Jun Zhao, Yongze Yu, Jianhua Hao, Qinyuan Zhang, Jianrong Qiu, and Shifeng Zhou*, Adv. Opt. Mater. 1800881(2018).
120. "Reverse Saturable Absorption Induced by Phonon-Assisted Anti-Stokes Processes", (abstract/pdf)
Xiangling Tian, Rongfei Wei, Qianyi Guo, Yu-Jun Zhao, Jianrong Qiu*, Adv. Mater. 30, 1801638(2018).
119. "Ferromagnetic Weyl fermions in CrO2", (abstract/pdf)
R. Wang, Y. J. Jin, J. Z. Zhao, Z. J. Chen, Yu-Jun Zhao, and H. Xu*, Phys. Rev. B 97, 195157(2018).
118. "An Electron Compensation Mechanism for Polymorphism of Boron Monolayers", (abstract/pdf)
Shao-Gang Xu+, Xiao-Tian Li+, Yu-Jun Zhao, Ji-Hai Liao, Hu Xu* and Xiao-Bao Yang*, Nanoscale 10, 13410(2018).
117. "First-principles study on the stability and magnetoelectric properties of multiferroic materials XTiO3 (X = Mn, Fe, Co, Ni)", (abstract/pdf)
Xing-Yuan Chen, Guo-Xia Lai, Di Gu, Wei-Ling Zhu*, Tian-Shu Lai and Yu-Jun Zhao, International J. Mod. Phys. B 32, 1850105(2018).
116. "The Electronic Properties of CH3NH3PbI3 Perovskite Surfaces Tuned by Inverted Polarities of Pyridine and Ethylamine", (abstract/pdf)
Tingting Shi, Qiang Teng, Xiao-Bao Yang, Hin-Lap Yip*, and Yu-Jun Zhao*, J. Mater. Chem. C 6, 7733(2018).
115. "Theoretical study of YFe2Hx (x=0-5): a comparison between cubic and orthorhombic phases", (abstract/pdf)
Shurong Yuan, Liuzhang Oyang, Min Zhu, and Yu-Jun Zhao*, J. Mag. Mag. Mat. 460, 61(2018)
114. "First-principles study of ZnO/Mg heterogeneous nucleation interfaces", (abstract/pdf)
Shuqing Yang, Jun Du*, and Yu-Jun Zhao, Mat. Res. Exp. 5, 036519(2018).
113. "Theoretical investigations on diamondoids (C_n H_m,n=10~41):nomenclature, structural stabilities, and gap distributions", (abstract/pdf)
Ya-Ting Wang, Yu-Jun Zhao, Ji-Hai Liao, Xiao-Bao Yang*, J. Chem. Phys. , 148, 014306(2018).
112. "Role of Organic Cations on Hybrid Halide Perovskite CH3NH3PbI3 Surfaces", (abstract/pdf)
Qiang Teng, Ting-Ting Shi, Ren-Yu Tian, Xiao-Bao Yang, Yu-Jun Zhao*, J. Solid State Chem. 258, 488(2018).
-----2017-----
111. "The time-dependent density matrix renormalisation group method", (abstract/pdf)
Haibo Ma*, Zhen Luo, Yao Yao*, Molecular Physics (2017).
110. "Two-Dimensional Semiconducting Boron Monolayers", (abstract/pdf)
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).
109. "Highly Efficient and Stable Narrow-Band Red Phosphor Cs2SiF6:Mn4+ for High-Power Warm White LED Applications" (abstract/pdf)
Enhai Song, Yayun Zhou, Xiao-Bao Yang*, Zifeng Liao, Weiren Zhao, Tingting Deng, Lingyan Wang, Yanyan Ma, Shi Ye , and Qinyuan Zhang* ACS Photonics 4, 2556(2017).
108. "Ferromagnetic Weyl semimetal phase in a tetragonal structure" (abstract/pdf)
Y. J. Jin+, R. Wang+, Zhong-Jia Chen+, J. Z. Zhao, Yu-Jun Zhao, and H. Xu*, Phys. Rev. B 96, 201102(2017).
107. "First-Principles Calculations of Quantum Efficiency for Point Defects in Semiconductors: The Example of Yellow Luminance by GaN: CN+ON and GaN:CN", (abstract/pdf)
Hai-Shan Zhang, Lin Shi*, Xiao-Bao Yang, Yu-Jun Zhao, Ke Xu, and Lin-Wang Wang*, Adv. Optical Mater. 5, 1700404(2017).
106. "An extended cluster expansion for ground states of heterofullerenes", (abstract/pdf)
Yun-Hua Cheng, Ji-Hai Liao, Yu-Jun Zhao, and Xiao-Bao Yang*, Sci. Reports 7, 16211(2017).
105. "Phonon-mediated superconductivity in Mg intercalated bilayer borophenes", (abstract/pdf)
Ji-Hai Liao, Yin-Chang Zhao*, Yu-Jun Zhao, Hu Xu, and Xiao-Bao Yang*, Phys. Chem. Chem. Phys. 19, 29237(2017) .
104. "Role of metal impurity in hydrogen diffusion from surface into bulk Magnesium: A theoretical study", (abstract/pdf)
Zhao-Yi Wang and Yu-Jun Zhao*, Phys. Lett. A 381, 3696(2017).
103. "Structural Stabilities and Electronic Properties of Mg28-nAln Clusters: A First-Principles Study", (abstract/pdf)
Bao-Juan Lu, Xiao-Tian Li, Yu-Jun Zhao, Zhao-Yi Wang, Xiao-Bao Yang*, AIP Advance 7, 095023(2017).
102. "An intrinsic representation of atomic structure: from clusters to periodic systems", (abstract/pdf)
Xiao-Tian Li, Shao-Gang Xu, Xiao-Bao Yang, and Yu-Jun Zhao*, J. Chem. Phys. 147, 144106(2017).
101. "Difficulty of long-standing n-type conductivity in equilibrium and non-equilibrium Gamma-CuCl: a first-principles study", (abstract/pdf)
Dan Huang, Jingwen Jiang, Jinpeng Xu, Yu-Jun Zhao*, Biaolin Peng, and Jin Guo*, Phys. Lett. A 381, 2743(2017)
100. "Gap maximum of graphene nanoflakes: a first-principles study combined with the Monte Carlo tree search method", (abstract/pdf)
Zhi-Peng Cao, Yu-Jun Zhao, Ji-Hai Liao, Xiao-Bao Yang*, RSC Advance 7, 37881(2017).
99. "Monte-Carlo tree search for stable structures of planar clusters", (abstract/pdf)
Chang-Chun He, Ji-Hai Liao, Xiao-Bao Yang*, Acta Phys. Sin. 66, 163601(2017) (in Chinese).
98. "Effects of Organic Cation on the Defect Physics of Tin Halide Perovskites", (abstract/pdf)
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).
97. "A practical criterion for screening stable boron nanostructures", (abstract/pdf)
Shao-Gang Xu, Yu-Jun Zhao, Xiao-Bao Yang*, and Hu Xu*, J. Phys. Chem. C 121, 11950(2017).
96. "Stable sandwich structures of two-dimensional FeBx alloy: A first-principles calculation", (abstract/pdf)
Shao-Gang Xu, Yu-Jun Zhao, Xiao-Bao Yang*, and Hu Xu*, RSC Advances 7, 30320(2017).
95. "Group IV (Si, Ge, and Sn)-Doped AgAlTe2 for Intermediate Band Solar Cell from First-principles Study", (abstract/pdf)
Dan Huang, Jing-Wen Jiang, Jin Guo, Yu-Jun Zhao*, Rongzhen Chen, Clas Persson*, Semicond. Sci. Technol. 32, 065007(2017).
94. "Geometrical Eigen-subspace Framework Based Molecular Conformation Representation for Efficient Structure Recognition and Comparison", (abstract/pdf)
Xiao-Tian Li, Xiao-Bao Yang, and Yu-Jun Zhao*, J. Chem. Phys. 146, 154108(2017).
93. "Leakage Current Induced by Energetic Disorder in Organic Bulk Heterojunction Solar Cells: Comprehending the Ultrahigh Loss of Open-Circuit Voltage at Low Temperatures", (abstract/pdf)
Wenchao Yang, Yongsong Luo, Pengfei Guo, Haibin Sun, and Yao Yao*, Phys. Rev. Appl. 7, 044017(2017).
92. "Polaronic quantum diffusion in dynamic localization regime", (abstract/pdf)
Yao Yao, New J. Phys. 19, 043015(2017).
91. "Minimum Vertex-type Sequence Indexing for Clusters on Square Lattice", (abstract/pdf)
Longguang Liao, Yu-Jun Zhao, ZeXian Cao, and Xiao-Bao Yang*, Sci. Reports 7, 392(2017).
90. "The role of oxygen defects in a bismuth doped ScVO4 matrix: tuning luminescence by hydrogen treatment", (abstract/pdf)
Hai-Shan Zhang, Feng-Wen Kang, Yu-Jun Zhao, Ming-Ying Peng, and Xiao-Bao Yang*, J. Mater. Chem. C 5, 314(2017).
89. "High Performance Color-Tunable Perovskite Light Emitting Devices through Structural Modulation from Bulk to Layered Film", (abstract/pdf)
Ziming Chen, Chongyang Zhang, Xiao-Fang Jiang, Meiyue Liu, Ruoxi Xia,Tingting Shi, Dongcheng Chen, QifanXue, Yu-Jun Zhao, Shijian Su, Hin-Lap Yip*, Yong Cao, Advanced Materials 29, 1603157(2017).
-----2016-----
88. "Ultrafast Long-Range Charge Separation in Organic Photovoltaics: Promotion by Off-Diagonal Vibronic Couplings and Entropy Increase", (abstract/pdf)
Yao Yao, Xiaoyu Xie, and Haibo Ma*, J. Phys. Chem. Letters 7, 4830(2016).
87. "Temperature effect on the structural stabilities and electronic properties of X22H28 (X=C, Si and Ge) nanocrystals: A first-principles study", (abstract/pdf)
Xiao-Lin Deng, Yu-Jun Zhao, Ya-Ting Wang, Ji-Hai Liao, and Xiao-Bao Yang*, AIP Advances 6, 125112(2016).
86. "Competition between Pauling exclusion and H-bonding: H2O and NH3 on Silicene", (abstract/pdf)
Xiang Huang, Ren-Yu Tian, Xiao-Bao Yang, and Yu-Jun Zhao*, J. Phys. Chem. C 120, 19151(2016).
85. "The nucleation and growth of borophene on the Ag(111) surface", (abstract/pdf)
Shao-Gang Xu, Yu-Jun Zhao, Ji-Hai Liao, Xiao-Bao Yang*, and Hu Xu, Nano Research 9, 2616(2016).
84. "Theoretical Investigations of the Interaction between Transition-Metal and Benzoquinone: Metal Dispersion and Hydrogen Storage", (abstract/pdf)
Xiang Huang, Yu-Jun Zhao, Ji-Hai Liao, Xiao-Bao Yang*, Int. J. of Hydrogen Energy 41, 11275(2016).
83. "High-coverage stable structures of 3d transition metal intercalated bilayer graphene", (abstract/pdf)
Ji-Hai Liao, Yu-Jun Zhao, Jia-Jun Tang, Xiao-Bao Yang*, and Hu Xu*, Phys. Chem. Chem. Phys. 18, 14244(2016).
82. "Complexity of H-bonding between Polar Molecules on Si(100)-2x1 and Ge(100)-2x1 surfaces", (abstract/pdf)
Xiang Huang, Ren-Yu Tian, Xiao-Bao Yang, and Yu-Jun Zhao*, Surf. Sci. 651, 187(2016).
81. "The structural evolution of hydrogenated silicon carbide nanocrystals: an approach from bond energy model, Wang-Landau method and first-principles studies", (abstract/pdf)
Ya-Ting Wang, Yu-Jun Zhao, and Xiao-Bao Yang*, J. Phys. D: Appl. Phys. 49, 245305(2016).
80. "Understanding the high p-type conductivity performance in Cu-excess CuAlS2: a first-principles study", (abstract/pdf)
Dan Huang*, Yu-Jun Zhao, WenJuan Tang, Xianqing Liang, Changsheng Li, ChunMei Yao, and Jin Guo*, Appl. Phys. Express 9, 031202(2016).
79. " Monolayer hexagonal arsenene with tunable electronic structures and magnetic properties via impurity doping ", (abstract/pdf)
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).
-----2015-----
78. "Controllable hydrogen adsorption and desorption by Strain modulation on Ti decorated defective graphene"(abstract/pdf)
Ji-Hai Liao, Yu-Jun Zhao, and Xiao-Bao Yang*, Int. J. Hydrogen Energy 40, 12063(2015).
77. "First-principles study of the electronic and optical properties of BiTiO3" (abstract/pdf)
Zui-Fen Luo, Wei-Fu Chen, Meng-Hui Fan, Jia-Jun Tang, and Yu-Jun Zhao*, Acta Phys. Sin. (in Chinese) 64, 147102(2015).
76. "First-principles study of Mg/Al2MgC2 heterogeneous nucleation interfaces"(abstract/pdf)
Hai-Lei Wang, Jia-Jun Tang, Yu-Jun Zhao, and Jun Du*, Appl. Surf. Sci. 355, 1091(2015).
75. "Understanding the stable boron clusters: a bond model and first-principles calculations based on High-Throughput screening" (abstract/pdf)
Shao-Gang Xu, Yu-Jun Zhao, Ji-Hai Liao, and Xiao-Bao Yang*, J. Chem. Phys. 142, 214307(2015).
74. "Express penetration of hydrogen on Mg(10-13) along the close-packed-planes" (abstract/pdf)
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).
73. "Theoretical investigations on the electronic modulation of diamond nanocrystals by sulfur modification" (abstract/pdf)
Wei-Miao Hao and Xiao-Bao Yang*, Acta Phys. Sin. (in Chinese) 64, 056102(2015).
72. "Theoretical search for half-Heusler topological insulators" (abstract/pdf)
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).
71. "Quasilattice-conserved optimization of the atomic structure of decagonal Al-Co-Ni quasicrystals" (abstract/pdf)
Xiao-Tian Li, Xiao-Bao Yang, and Yu-Jun Zhao*, Chin. Phys. Lett. 32, 036102(2015).
-----2014-----
70. "H-bond Interaction Enhanced Dissociation of H2O on Si(100)-(2x1)" (abstract/pdf)
Xiang Huang, Ren-Yu Tian, Xiao-Bao Yang, and Yu-Jun Zhao*, J. Phys. Chem. C 118, 24603(2014)
69. "Order-disorder phase transition in the two-dimensional semiconducting transitidichalcogenide alloys Mo1-xWxX2 (X = S, Se, and Te)"(abstract/pdf)
Liyong Gan, Qingyun Zhang, Yu-Jun Zhao, Yingchun Cheng, and Udo Schwingenschlogl*,Scientific Reports 4, 6691(2014).
68. "Theoretical Studies of Geometry Asymmetry in Tellurium Nanostructures: Intrinsic Dipole, Charge Separation and Semiconductor-Metal Transition" (abstract/pdf)
Yan-Mei Tan, Yu-Jun Zhao, Lin-Bao Luo, Xiao-Bao Yang*, and Hu Xu*, RSC Advances 4, 22004(2014).
67. "Theoretical study of stability and electronic structure of the new type of ferroelectric materials XSnO3 (X=Mn, Zn, Fe, Mg)"(abstract/pdf)
Wei-Ling Zhu, Xing-Yuan Chen*, Yu-Jun Zhao, and Tian-Shu Lai,Int. J. Mod. Phys. B 28, 1450224(2014).
66. "Tuning p/n conductivity in wurtzite transition metal monoxide: role of native defects in CoO and MnO" (abstract/pdf)
Jian-Ming Wu, Li-Juan Chen, Xiao-Bao Yang, and Yu-Jun Zhao*, Phys. Lett. A 378, 2635(2014).
65. "Symbiotic CeH2.73/CeO2 Catalyst: a Novel Hydrogen Pump" (abstract/pdf)
Huai-Jun Lin, Jia-Jun Tang, Qian Yu*, Hui Wang, Liu-Zhang Ouyang, Yu-Jun Zhao, Jiang-Wen Liu, Wei-Hua Wang*, and Min Zhu*, Nano Energy 9, 80(2014).
64. "Modeling and stabilities of Mg/MgH2 interfaces: A first-principles investigation" (abstract/pdf)
JiaJun Tang, Xiao-Bao Yang, Lijuan Chen, and Yu-Jun Zhao*, AIP advance 4, 077101(2014).
63. "Gd3B(W,Mo)O9:Eu3+ red phosphor: From structure design to photoluminescence behavior and near-UV White-LEDs performance" (abstract/pdf)
Shuangli Dong, Shi Ye, Linli Wang, Xingyuan Chen, Shaobei Yang, Yu-Jun Zhao, Jiaguo Wang, Xiping Jing, and Qinyuan Zhang, J. Alloys Comp. 610, 402(2014).
62. "The oxygen octahedral distortion induced magnetic enhancement in multiferroic Bi1-xYbxFe0.95Co0.05O3 powders" (abstract/pdf)
Long-Sheng Chen, Yong-Hou He, Zhong-Quan Mao, Yu-Jun Zhao, and Xi Chen*, J. Alloys Comp. 604, 327(2014).
61. "First-principles prediction of a promising p-type transparent conductive material CsGeCl3" (abstract/pdf)
Dan Huang*, Yu-Jun Zhao*, Zhi-Ping Ju, Li-Yong Gan, Xin-Man Chen, Chang-Sheng Li, and Jin Guo, Appl. Phys. Express 7, 041201(2014).
60. "A systematic first-principles study of surface energies, surface relaxation and Friedel oscillation of magnesium surfaces" (abstract/pdf)
Jia-Jun Tang, Xiaobao Yang, LiuZhang OuYang, Min Zhu, Yu-Jun Zhao*, J. Phys. D: Appl. Phys. 47, 115305(2014).
59. "An efficient algorithm for spatially-correlated random fields generation and its applications on the two-phase material" (abstract/pdf)
Xin-Wei Tang, Xiao-Bao Yang*, and Yuan-De Zhou, Solid State Comm. 182, 30(2014).
58. "Theoretical study of magnetic phase transitions of cubic SrMnO3 under physical and chemical pressures" (abstract/pdf)
Xing-Yuan Chen, Wei-Ling Zhu, Shi-Yuan Lin, and Yu-Jun Zhao*, Comp. Mater. Sci. 83, 394(2014).
57. "The structure, electronic and electrochemical properties of Li-rich metal phosphate by first-principles study" (abstract/pdf)
Zhi-Ping Lin*, Yu-Jun Zhao, Yan-Ming Zhao, and Jian-Tie Xu, J. Phys. D: Appl. Phys. 47, 025301(2014).
56. "First-Principles Prediction of Robust Half-Metallic Te-based Half-Heusler Alloys" (abstract/pdf)
Shi-Yuan Lin, Xiao-Bao Yang, and Yu-Jun Zhao*, J. Mag. Mag. Mat. 350, 119(2014).
-----2013-----
55. "Influences of strain on electronic structure and magnetic properties of CoFe2O4 from first-principles study" (abstract/pdf)
You-Lin Huang, Yu-Hua Hou*, Yu-Jun Zhao, Zhong-Wu Liu, De-Chang Zeng, and Sheng-Can Ma, Acta Phys. Sin. (in Chinese) 62, 167502(2013).
54. "Structural stabilities' modulation of SixGe1-x nanowries with the passivants: controllable diameter, shape and tunable electronic properties" (abstract/pdf)
Xiao-Bao Yang*, Yu-Jun Zhao, and Hu Xu*, J. Chem. Phys. 139, 154713 (2013).
53. "First-principles study on the stability of BiTiO3 and BiVO3" (abstract/pdf)
Zui-Fen Luo, Xing-Yuan Chen, Jia-Jun Tang, Shi-Yuan Lin, Meng-Hui Fan, and Yu-Jun Zhao*, J. Synth. Cryst. (in Chinese) 42, 2188(2013).
52. "The structure, magnetism and conductivity of Li3V2(PO4)3: A theoretical and experimental study" (abstract/pdf)
Zhi-Ping Lin*, Yu-Jun Zhao, and Yan-Ming Zhao, Modern Phys. Lett. B 27, 1350199(2013).
51. "Theoretical study of structural stabilities and magnetic properties of doped transition metals in MnTe vs ZnTe and CdTe: Reduced clustering trend and enhanced magnetic coupling" (abstract/pdf)
Jian-Ming Wu, Xing-Yuan Chen, Shi-Yuan Lin, and Yu-Jun Zhao*, J. Appl. Phys. 114, 083905(2013).
50. "Magnetoelectric property of A- or B- site doped PbVO3 films: A First-Principles Study" (abstract/pdf)
Xing-Yuan Chen, Li-Juan Chen, and Yu-Jun Zhao*, Chinese Phys. B 22, 087703(2013).
49. "First-principles analysis of MoS2/Ti2C and MoS2/Ti2CY2 (Y=F and OH) all-2D semiconductor/metal contacts" (abstract/pdf)
Li-Yong Gan, Yu-Jun Zhao, Dan Huang, and Udo Schwingenschlogl*, Phys. Rev. B 87, 245307(2013).
48. "Structural stability of Cr-related defect complex in diamond for single photon sources: A first-principles study" (abstract/pdf)
Rong Liu, Ren-Yu Tian, and Yu-Jun Zhao*, J. Appl. Phys. 113, 103516(2013).
47. "Theoretical study of structural stabilities of BiXO3 (X=Cr, Mn,Fe, Ni)" (abstract/pdf)
Zui-Fen Luo, Xing-Yuan Chen, Shi-Yuan Lin, and Yu-Jun Zhao*, Acta Phys. Sin. (in Chinese) 62, 053102(2013).
46. "First-Principles Study of the Formation and Migration of Native Defects in LiNH2BH3" (abstract/pdf)
Xiaowei Chen, Yu-Jun Zhao, Xuebin Yu*, Phys. Chem. Chem. Phys. 15, 893-900(2013).
-----2012-----
45. "First-principles prediction of a new class of photovoltaic materials: I-III-IV2-V4 phosphides" (abstract/pdf)
Jiahong Ma, Shiyuan Lin, Guanghan Fan*, Guangrui Yao, and Yu-Jun Zhao*, J. Appl. Phys. 112, 053102(2012) .
44 . "Theoretical investigation of structural stability and electronic properties of hydrogenated silicon nanocrystals: size, shape and surface reconstruction" (abstract/pdf)
Hongdo Lu, Yu-Jun Zhao, Xiao-Bao Yang*, and Xu Hu*, Phys. Rev. B 86, 085440(2012).
43. "Transition-metal dispersion on carbon doped boron nitride sheets: applications for high-capacity hydrogen storage" (abstract/pdf)
Ming Chen, Yu-Jun Zhao, Ji-Hai Liao, and Xiao-Bao Yang*, Phys. Rev. B 86, 045459(2012).
42. "Inverse NiO1-x/Cu Catalyst with High Activity towards Water-Gas Shift" (abstract/pdf)
Li-Yong Gan, and Yu-Jun Zhao*, J. Phys. Chem. C , 116, 16089(2012).
41. "First-Principles Study of Biaxial Strain Effect on Hydrogen Adsorbed Mg (0001) Surface" (abstract/pdf)
Jia-Jun Tang, Xiao-Bao Yang, Ming Chen, Min Zhu, and Yu-Jun Zhao*, J. Phys. Chem. C , 116, 14943(2012).
40. "Transparent and flexible selenium nanobelt-based visible light photodetector" (abstract/pdf)
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).
39. "Theoretical Study of Hydrogen Dissociation and Diffusion on Nb and Ni co-doped Mg(0001): A Synergistic Effect" (abstract/pdf)
Ming Chen, Z.Z. Cai, Xiao-Bao Yang, Min Zhu, and Yu-Jun Zhao*, Surf. Sci. 13-14, L45(2012).
38. "First-principles study of gamma-CuI for p-type transparent conducting material" (abstract/pdf)
Dan Huang*, Yu-Jun Zhao, Shen Li, C.-S. Li, J.-J. Nie, X.-H. Cai, and C.-Mei Yao, J. Phys. D: Appl. Phys 45, 145102(2012).
37. "Surface structure and phase transition of K adsorption on Au(111) by ab initio atomistic thermodynamics" (abstract/pdf)
Li-Yong Gan, Ren-Yu Tian, Xiao-Bao Yang, and Yu-Jun Zhao*, J. Chem. Phys. 136, 044510(2012).
36. "Catalytic reactivity of CuNi alloys towards H2O and CO dissociation for an efficient water gas shift: a DFT study" (abstract/pdf)
Li-Yong Gan, Ren-Yu Tian, Xiao-Bao Yang, Hongduo Lu, and Yu-Jun Zhao*, J. Phys. Chem. C 116, 745(2012).
35. "Tuning the polarization and magnetism in BiCoO3 by strain and oxygen vacancy effect: a first-principle study" (abstract/pdf)
Xing-Yuan Chen, Li-Juan Chen, Xiao-Bao Yang, and Yu-Jun Zhao*, Hang-Chen Ding, and Chun-Gang Duan, J. Appl. Phys. 111, 013901(2012).
34. "Stability of Transition Metals on Mg(0001) Surface and Its effect on Hydrogen Adsorption" (abstract/pdf)
Ming Chen, Xiao-Bao Yang, Jie Cui, Jia-Jun Tang, Li-Yong Gan, Min Zhu, and Yu-Jun Zhao*, Int. J. Hydrogen Energy 37, 309(2012).
33. "First-principles study of the structural, magnetic, and electronic properties of LiMBO3 (M=Mn, Fe, Co)" (abstract/pdf)
Zhi-ping Lin, Yu-Jun Zhao, Yan-Ming Zhao*, Phys. Lett. A 376, 179(2012).
-----2011-----
32. "Surface Dangling Bond-Mediated Molecules Doping of Germanium Nanowires" (abstract/pdf)
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)
31. "Theoretical Study of CO Adsorption and Oxidation on the Gold-Palladium Bimetal Clusters " (abstract/pdf)
Song-Lin Peng, Li-Yong Gan, Ren-Yu Tian, Yu-Jun Zhao*, Comp. Theo. Chem. 977, 62(2011).
30. "Surface Defects-Induced p-type Conduction of Silicon Nanowires" (abstract/pdf)
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).
29. "Fe, Mn, and Cr doped BiCoO3 for Magnetoelectric application: A First-Principles Study" (abstract/pdf)
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).
28. "Theoretical study of the influence of Na on CO adsorption and dissociation on Pd(111): Long-range or short-range interactions between co-adsorbates?" (abstract/pdf)
Li-Yong Gan, Ren-Yu Tian, Xiao-Bao Yang, Yu-Jun Zhao*, Chem. Phys. Lett. 511, 33(2011).
27. "Interaction between NO and Na, O, S, Cl on Au and Pd(111) Surfaces: A Comparison with CO" (abstract/pdf)
Li-Yong Gan, Ren-Yu Tian, Xiao-Bao Yang, Song-Lin Peng, Yu-Jun Zhao*, Phys. Chem. Chem. Phys. 13, 14466(2011).
26. "AlH3-mediated mechanism in hydriding/dehydriding of NaAlH4" (abstract/pdf)
C. K. Huang, Yu-Jun Zhao, H. Wang, J. Guo, and M. Zhu*, Int. J. Hydrogen Energy 36, 9767(2011).
25. "First-principles study of Be doped CuAlS2 for p-type transparent conductive materials" (abstract/pdf)
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).
24. "Ground states of group-IV nanostructures: magic structures of diamond nanocrystals and Silicon quantum dots" (abstract/pdf)
Xiaobao Yang*, Yu-Jun Zhao, Hu Xu, Boris I. Yakobson, Phys. Rev. B 83, 205314(2011).
23. "Effect of Biaxial Strain on Half-metallicity of Transition Metal Doped Zinc-blende ZnO and GaAs: A First-principles Study" (abstract/pdf)
Li-Juan Chen, Ren-Yu Tian, Xiao-Bao Yang, and Yu-Jun Zhao*, J. Phys. D: Appl. Phys. 44, 205002(2011)
22. "P�Cn codoping induced enhancement of ferromagnetism in Mn-doped In2O3: A first-principles study" (abstract/pdf)
Wen-Yan Ke, Shi-Fei Qi*, Yu-Jun Zhao, and Xiao-Hao Xu, Physica B 406, 1818(2011).
21. "First-principles investigation of Zn(Cd) doping on the electronic structure and magnetic properties of CoFe2O4" (abstract/pdf)
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).
20. "Oxygen Vacancy in LiTiPO5 and LiTi2(PO4)3: A First-Principles Study" (abstract/pdf)
Li-Juan Chen, Yu-Jun Zhao*, Jia-Yan Luo, and Yong-Yao Xia, Phys. Lett. A 375, 934(2011).
19. "First-Principles Studies of Mn doped LiCoPO4" (abstract/pdf)
Zhi-ping Lin, Yan-Ming Zhao*, Yu-Jun Zhao, Chin. Phys. B 20, 018201(2011).
18. "Stability of BiAlO3 and its vacancy defects: A first-principles study" (abstract/pdf)
Zhi-Ping Lin*, Yu-Jun Zhao, Yan-Ming Zhao, Phys. Lett. A 3, 633(2011).
17. "Energetics and structure of Ti defects and their effect on decomposing of NaAlH4" (abstract/pdf)
C. K. Huang, Yu-Jun Zhao, H. Wang, J. Guo, and M. Zhu*, Phys. Chem. Chem. Phys. 13, 552(2011).
-----2010-----
16. "Structural, Electronic, and Magnetic Properties of Partially inverse Spinel CoFe2O4: A First-Principles Study" (abstract/pdf)
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).
15. "First-principles study of CuAlS2 for p-type transparent conductive material" (abstract/pdf)
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).
14. "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" (abstract/pdf)
Li-Yong Gan and Yu-Jun Zhao*, J. Chem. Phys. 133, 094703(2010).
13. "Comparison of S Poisoning Effects on Pd, Au, and Bimetallic PdAu(111) Surfaces" (abstract/pdf)
Li-Yong Gan, Yu-Xia Zhang, and Yu-Jun Zhao*, J. Phys. Chem. C 114, 996(2010).
-----2009-----
12. "The origin of p-type conduction in (P, N) co-doped ZnO" (abstract/pdf)
Ren-Yu Tian and Yu-Jun Zhao*, J. Appl. Phys. 106, 043707(2009).
11. "Effect of Oxygen Vacancy on the Structure and Electrochemistry of LiTi2(PO4)3 for Lithium-ion Battery: A Combined Experimental and Theoretical Study" (abstract/pdf)
Jia-Yan Luo, Li-Juan Chen, Yu-Jun Zhao, Ping He, and Yong-Yao Xia*, J. Power Sources 194, 1075(2009).
10. "The influence of transition metal additives on the hydriding/dehydriding critical point of NaAlH4", (abstract/pdf)
C.K. Huang, Yu-Jun Zhao, T. Sun, J. Guo, L.X. Sun, and M. Zhu*, J. Phys. Chem. C 113, 9936(2009).
9. "The Li-site and metal-site ion doping in phosphate-olivine LiCoPO4: A first-principles study" (abstract/pdf)
Zhi-Ping Lin, Yu-Jun Zhao, and Yan-Ming Zhao*, Chin. Phys. Lett. 26, 038202(2009).
8. "Electronic structure and magnetic couplings in anatase TiO2:V codoped with N, F, Cl", (abstract/pdf)
Dan Huang, Yu-Jun Zhao*, D. H. Chen, and Y. Z. Shao, J. Phys.: Condens. Matter., 21 125502(2009).
7. "Structural stability and magnetic properties of Co-doped or adsorbed polar-ZnO surface", (abstract/pdf)
Xiang Chen, Dan Huang, Wen-Ji Deng, and Yu-Jun Zhao*, Phys. Lett. A, 373, 391(2009).
-----2008-----
6. "Structural instability of epitaxial zinc-blende vanadium pnictides and chalcogenides for half metallic ferromagnets", (abstract/pdf)
Dan Huang, Yu-Jun Zhao*, Li-Juan Chen, D. H. Chen, and Y. Z. Shao, J. Appl. Phys., 104, 053709(2008)
5. "The impact of lattice volume on the band gap broadening of isovalent S-doped CuInSe2", (abstract /pdf)
Xiang Chen, Yu-Jun Zhao*, R. H. Yao, J. L. He, J. Semicond. 29, 1883(2008).
4. "Pushing p-type conductivity in ZnO by (Zr,N) Codoping: A first-principles study", (abstract/pdf)
Xin-Ying Duan, Yu-Jun Zhao*, and Ruo-He Yao, Solid State Comm. 147, 194(2008).
3. "Magnetism and clustering in Cu doped ZnO", (abstract/pdf)
Dan Huang, Yu-Jun Zhao*, D. H. Chen, and Y. Z. Shao, Appl. Phys. Lett. 92, 182509 (2008)
2. "The mechanism of Li, N dual-acceptor co-doped p-type ZnO", (abstract/pdf)
Xin-Ying Duan, Ruo-He Yao*, and Yu-Jun Zhao, Appl. Phys. A 91, 467472 (2008)
-----2007-----
1. "Accurate heat of formation for fully hydrided LaNi5 via the all-electron FLAPW approach", (abstract/pdf)
Yu-Jun Zhao* and A. J. Freeman, J. Appl. Phys. 102, 033518(2007)

Refereed Conference papers

2. "Stable Antiferromagnetism of Orthorhombic BiCrO3 under Pressure: A Theoretical Study", (abstract/pdf)
Huan Wang, Xi Chen, Xing-Yuan Chen, and Yu-Jun Zhao*, Adv. Mater. Res. 298, 243(2011).
1. "First-Principles Investigation of the Electronic Structure and Magnetic Properties for Co-Doped Fe3O4", (abstract/pdf)
Yu-Hua Hou, Yu-Jun Zhao, D. C. Zeng*, Zhong-Wu Liu, and L.S. Wen, Mater. Sci. Forum 654-656, 1678(2010).
Last update: December, 2018

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