Papers of 2022

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1. Comprehending radicals, diradicals and their bondings in aggregates of imide-fused polycyclic aromatic hydrocarbons, Jiani Liu, Jiarui Zeng, Duokai Zhao,Yao Yao, * Dehua Hu , Yuguang Ma, Chem. Sci. 2022,13, 9985-9992 Abstract PDF

2. Intertwined string orders of topologically trivial and nontrivial phases in an interacting Kitaev chain with spatially varying potentials, Weijie Huang , Yao Yao, PHYSICAL REVIEW B 105, 245144 (2022) Abstract PDF

3. Variational Squeezed Davydov Ansatz for Realistic Chemical Systems with Nonlinear Vibronic Coupling, Jiarui Zeng and Yao Yao*, J. Chem. Theory Comput. 2022, 18, 1255−1263 Abstract PDF

4. Room-Temperature Ferromagnetism in Perylene Diimide Organic Semiconductor, Qinglin Jiang, Jiang Zhang,* Zhongquan Mao, Yao Yao,* Duokai Zhao, Yanhua Jia, Dehua Hu,* and Yuguang Ma*, Adv. Mater 2022, 2108103 Abstract PDF

5. Theoretical simulation and experimental verification of the competition between different recombination channels in GaN semiconductors, Hai-Shan Zhang,Lin Shi*, Zheng-Hui Liu, Geng-Zhao Xu,Wen-Tao Song,Ya-Kun Wang, Zhong-Jie Xu,Xiao-Bao Yang,Yu-Jun Zhao,Xue-Lin Yang,Bo Shen,Lin-Wang Wang*,Ke Xu*, Journal of Materials Chemistry C 10(2022) 13191–13200 Abstract PDF

6. Structural, magnetic, and electronic diversity of VTe2 monolayer, Bi-Dan Guo, Ji-Hai Liao, Wen-Qiang Xie, Yin-Hui Peng, Yu-Jun Zhao*, Physics Letters A 446 (2022) 128260 Abstract PDF

7. Insights into the synergistic effect of catalyst acidity and solvent basicity for effective production of pentose from glucose, Rui Li, Qixuan Lin, Junli Ren,* , Zhaohui Guo , Yingxiong Wang,* , Xiaobao Yang, Xingjie Wang , Chemical Engineering Journal 442 (2022) 136224 Abstract PDF

8. An Appearance Data-Driven Model Visualizes Cell State and Predicts Mesenchymal Stem Cell Regenerative Capacity, Di Wu, Lu Zhao, Bingdong Sui, Lingping Tan, Lu Lu, Xueli Mao, Guiqing Liao, Songtao Shi, Yang Cao,* Xiaobao Yang,* and Xiaoxing Kou*, Small Methods 6(2022), 2200087 Abstract PDF

9. Configuration Sensitivity of Electrocatalytic Oxygen Reduction Reaction on Nitrogen-Doped Graphene, Yifan Zhang, Hongquan Fu, Changchun He, Hai Zhang, Yuhang Li, Guangxing Yang, Yonghai Cao, Hongjuan Wang, Feng Peng, Xiaobao Yang,* and Hao Yu*, J. Phys. Chem. Lett. 13(2022), 6187−6193 Abstract PDF

10. Role of surface functional groups to superconductivity in Nb2C-MXene: Experiments and density functional theory calculations , Kai Wang, Haolin Jin, Hongye Li, Zhongquan Mao, Lingyun Tang, Dan Huang, JiHai Liao*, Jiang Zhang* , Surfaces and Interfaces 29(2022),101711 Abstract PDF

11. Effect of solute atom adsorption on heterogeneous nucleation by in-situ MgO particles: Experimental and theoretical studies, Liling Mo, Hengbin Liao, Xiong Zhou, Yu-Jun Zhao, Jun Du, Journal of Magnesium and Alloys in press Abstract PDF

12. Determining ground states of alloys by a symmetry-based classification, Yu-Jie Cen, Chang-Chun He, Shao-Bin Qiu, Yu-Jun Zhao, and Xiao-Bao Yang†, PHYSICAL REVIEW MATERIALS 6, L050801(2022) Abstract PDF

13. Theoretical study of magnetic phase transition in La 2 3 M1 3 MnO3 (M=Ca, Sr) membranes through strain and doping, Jia-Yi Lin, Zhong-Jia Chen, Guan-Liang Li, Jiarui Zeng, Yu-Jie Cen, Wen-Qiang Xie, Yin-Hui Peng, Ji-Hai Liao, Xiao-Bao Yang, Yu-Jun Zhao*, Physics Letters A 432, 29 (2022) 128010 Abstract PDF

14. Toward ferromagnetic semimetal ground state with multiple Weyl nodes in van der Waals crystal MnSb4Te7, Jia-Yi Lin, Zhong-Jia Chen, Wen-Qiang Xie, Xiao-Bao Yang and Yu-Jun Zhao*, New J. Phys 24 (2022) 043033 Abstract PDF



Papers of 2021

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1. Theoretical Study of Oxygen-Vacancy Distribution in In2O3, Lu Liu, Chang-Chun He, Jiarui Zeng, Yin-Hui Peng, Wan-Yu Chen, Yu-Jun Zhao, and Xiao-Bao Yang*, The Journal of Physical Chemistry C 2021, 125, 13, 7077–7085 Abstract PDF

2. Boosting photocatalytic hydrogen evolution using a noble-metal-free co-catalyst: CuNi@C with oxygen-containing functional groups , Sibo Chen, Jihai Liao, Zining Zhou, Siyuan Yang, Qiongzhi Gao, Xin Cai, Feng Peng*, Yueping Fang, Shengsen Zhang** , Applied Catalysis B: Environmental 291, 15(2021) 120139 Abstract PDF

3. A CuNi Alloy−Carbon Layer Core−Shell Catalyst for Highly Efficient Conversion of Aqueous Formaldehyde to Hydrogen at Room Temperature, Zining Zhou, Yun Hau Ng, Shengju Xu, Siyuan Yang, Qiongzhi Gao, Xin Cai*, Jihai Liao*, Yueping Fang, and Shengsen Zhang*, ACS Appl. Mater. Interfaces 2021, 13, 37299−37307 Abstract PDF

4. First-principles study of aziridinium tin iodide perovskites for photovoltaics, Qiang Teng, Tingting Shi, Chengwei Liao and Yu-Jun Zhao, J.Mater. Chem. C 2021,9, 982--990 Abstract PDF

5. Mg adsorption on MgAl2O4 surfaces and the effect of additive Ca: A combined experimental and theoretical study , Shu-Qing Yang, Cheng-Bo Li, Gan Luo, Jun Du, Yu-Jun Zhao , Journal of Alloys and Compounds 861 (2021) 158564 Abstract PDF

6. All-boron planar ferromagnetic structures: from clusters to monolayers, Chang-Chun He, Shao-Gang Xu, Yu-Jun Zhao, Hu Xu* and Xiao-Bao Yang*, Nanoscale 2021,13, 9881 Abstract PDF

7. Gate-Controlled Magnetic Phase Transition in a van der Waals Magnet Fe5GeTe2 , Cheng Tan†, Wen-Qiang Xie†, Guolin Zheng, Nuriyah Aloufi, Sultan Albarakati, Meri Algarni, Junbo Li, James Partridge, Dimitrie Culcer, Xiaolin Wang, Jia Bao Yi, Mingliang Tian, Yimin Xiong, Yu-Jun Zhao*, and Lan Wang*, Nano Letters 2021 21 (13), 5599-5605 Abstract PDF

8. Possible high-spin states in hydrogenated C60 molecules, Shao-Bin Qiu, Yu-Jun Zhao, Yao Yao, and Xiao-Bao Yang* , PHYSICAL REVIEW B 104, 134409 (2021) Abstract PDF

9. Theoretical study of tunable magnetism of two-dimensional MnSe2 through strain, charge, and defect, Wen-Qiang Xie, Zhi-Wei Lu, Chang-Chun He, Xiao-Bao Yang, Yu-Jun Zhao*, J. Phys.: Condens. Matter 33 (2021) 215803 (9pp) Abstract PDF

10. Three-Dimensional Dirac Phonons with Inversion Symmetry, Z. J. Chen, R. Wang, B.W. Xia, B. B. Zheng, Y. J. Jin, Yu-Jun Zhao*, H. Xu*, PHYSICAL REVIEW LETTERS 126, 185301 (2021) Abstract PDF

11. Unified Dynamic Approach for Simulating Quantum Tunneling and Thermionic Emission at Metal-Organic Interfaces, Jiaqing Huang, Yijie Mo, Yao Yao, PHYSICAL REVIEW APPLIED 15, 014021 (2021) Abstract PDF

12. Theoretical investigation of the surface orientation impact on the hydrogen vacancy formation of MgH2, Wan-Yu Chen, Jia-Jun Tang, Zhi-Wei Lu, Meng-Xia Huang, Lu Liu, Chang-Chun He, Yu-Jun Zhao, Surface Science 710 (2021) 121850 Abstract PDF

13. Unconventional line defects engineering in two-dimensional boron monolayers, Shao-Gang Xu, Chang-Chun He, Yu-Jun Zhao, Hu Xu, Xiao-Bao Yang, PHYSICAL REVIEW MATERIALS 5, 044003 (2021) Abstract PDF

14. Biased screening for multi-component materials with Structures of Alloy Generation And Recognition (SAGAR), Chang-Chun He, Ji-Hai Liao, Shao-Bin Qiu, Yu-Jun Zhao, Xiao-Bao Yang, Computational Materials Science 193 (2021) 110386 Abstract PDF

15. Interface promoted CO2 methanation: A theoretical study of Ni/La2O3, Meng-Xia Huang, Fen Liu, Chang-Chun He, Shu-Qing Yang, Wan-Yu Chen, Liuzhang Ouyang, Yu-Jun Zhao*, Chemical Physics Letters 768,138396 (2021) Abstract PDF

16. Interface of Sn-doped AgAlTe2 and LiInTe2: A theoretical model of tandem intermediate band absorber, Dan Huang*, Lijie Ding, Yang Xue, Jin Guo, Yu-Jun Zhao*, and Clas Persson*, Applied Physics Letters 118, 043901 (2021) Abstract PDF



Papers of 2020

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1. Structural stabilities and optical properties of SixGeyHz nanocrystals, Shao-Bin Qiu, Ya-Ting Wang, Chang-Chun He, Xiao-Lin Deng, Xiao-Bao Yang*, Physics Letters A 384(25), 2020, 126597 Abstract PDF

2. Theoretical investigation of V2xFe2(1-x)Zr and ScxY1-xFe2 (0<x<1) quasi-binary alloy: Stable structures, mechanical and electronical properties, Yong-Lin Jiang, Yu-Zhu Chen, Hui Wang, Xiao-Bao Yang*, Physics Letters A 384(26), 2020, 126658 Abstract PDF

3. Theoretical study of enhanced ferromagnetism and tunable magnetic anisotropy of monolayer CrI3by surface adsorption, Qin-Fang Xu, Wen-Qiang Xie, Zhi-Wei Lu, Yu-Jun Zhao*, Physics Letters A 384(2020) 126754 Abstract PDF

4. Unexpected bowing band evolution in an allinorganic CsSn1-xPbxBr3 perovskite, Yufan Xia,‡ Yuxuan Chen,‡ Tian Luo, Hongyao Liang, Yujia Gao, Xin Xu, Weiguang Xie, Pengyi Liu, Xin Wang, Yu-Jun Zhao * and Tingting Shi*, RSC Advances 2020, 10, 26407 Abstract PDF

5. Gate-Tuned Interlayer Coupling in van der Waals Ferromagnet Fe3GeTe2 Nanoflakes, Guolin Zheng,‡ Wen-Qiang Xie,‡ Sultan Albarakati,‡ Meri Algarni, Cheng Tan,Yihao Wang, Jingyang Peng, James Partridge, Lawrence Farrar, Jiabao Yi, Yimin Xiong, Mingliang Tian, Yu-Jun Zhao,* and Lan Wang,†, Phys. Rev. Lett. 125, 047202 (2020) Abstract PDF

6. Tailoring 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, *, Zhongmin Yang, **, Journal of Materiomics 6 (2020) 467-475 Abstract PDF

7. Adsorption-Free Growth of Ultra-Thin Molybdenum Membranes with a Low-Symmetry Rectangular Lattice Structure, Jingjing Si, Mengqi Zeng, Huy Q. Ta, Shuting Zheng, Jihai Liao, Xiaobao Yang,* Mark H. Rümmeli,* and Lei Fu*, Small 16,2001325(2020). Abstract PDF

8. Atom Classification Model for Total Energy Evaluation of TwoDimensional Multicomponent Materials, by Chang-Chun He, Shao-Bin Qiu, Ju-Song Yu, Ji-Hai Liao, Yu-Jun Zhao, and Xiao-Bao Yang*, J. Phys. Chem. A 2020, 124, 22, 4506–4511 Abstract PDF

9. Theoretical study of strain induced magnetic transition of single-layer CrTe3, Zhi-Wei Lu, Shao-Bin Qiu, Wen-Qiang Xie,1 Xiao-Bao Yang, and Yu-Jun Zhao*, J. Appl. Phys. 127, 033903 (2020). Abstract PDF

10. Synthesis and Catalytic Properties of Porous Metal Silica Materials Templated and Functionalized by Extended Coordination Cages, Jiahui Ye, Jiajun Tang, Yu-Jun Zhao, and Chuan-De Wu*, Inorg. Chem. 2020, 59, 767−776 Abstract PDF

11. Realizing graphene-like Dirac cones in triangular boron sheets by chemical functionalization, Shao-Gang Xu, Zhong-Jia Chen, Yu-Jun Zhao, Xiuwen Zhang*, Hu Xu* and Xiao-Bao Yang*, J. Mater. Chem. C 2020,8, 2798 Abstract PDF

12. Theoretical study of stability and optical absorption properties of ferroelectric materials ZnXO3 (X¼Ge, Sn and Pb), Xing-Yuan Chen, Yu-Hua Yang, Guo-Xia Lai, Jia Chen, Wei-Ling Zhu, Tian-Shu Lai,Guo-Ping Luo, Yu-Jun Zhao, Xiang-Fu Xu, Physica B: Physics of Condensed Matter 580 (2020) 411748 Abstract PDF

13. Doping induced charge density wave in monolayer TiS2 and phonon-mediated superconductivity, Ji-Hai Liao, Yin-Chang Zhao, Yu-Jun Zhao, Xiao-Bao Yang*, and Yue Chen*, J. Appl. Phys. 127, 044301 (2020) Abstract PDF

14. Energy landscape of Au13: a global view of structure transformation, Xiao-Tian Li#, Shao-Gang Xu#, Xiao-Bao Yang and Yu-Jun Zhao*, Phys. Chem. Chem. Phys. 2020, 22, 4402 Abstract PDF

15. Quantum Dynamics Simulation of Doublet Excitation and Magnetic Field Effect in Neutral Radical Materials, Jiarui Zeng, Shao-Bin Qiu, Yu-Jun Zhao, Xiao-Bao Yang, and Yao Yao*, J. Phys. Chem. Lett. 2020, 11, 1194−1198 Abstract PDF

16. Theoretical study of active Ca element on grain refining of carboninoculated Mg-Al alloy, Shu-Qing Yang, Cheng-Bo Li, Jun Dua*, Yu-Jun Zhao*, Materials and Design 192 (2020) 108664 Abstract PDF



Papers of 2019

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1. Influence of Ca adsorption on the heterogeneous nucleation of alpha-Mg on Al4C3 particles: First-principles calculation and experiment, Shu-Qing Yang,Cheng-Bo Li,Jun Du*,Yu-Jun Zhao*, Appl. Surf. Sci. 491,187(2019). Abstract PDF

2. Antisymmetric magnetoresistance in van der Waals Fe3GeTe2/graphite/Fe3GeTe2 trilayer heterostructures, 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, 7, eaaw0409 (2019). Abstract PDF

3. Theoretical investigations on stable structures of C60-nNn (n=2~12): symmetry,model interaction,global optimization, Yun-Hua Cheng,Ji-Hai Liao,Yu-Jun Zhao,Jun Ni and Xiao-Bao Yang*, Carbon 140-149, 154(2019). Abstract PDF

4. Understanding the Decomposition Mechanisms of LiNH2, Mg(NH2)2 and NaNH2: A Joint Experimental and Theoret ical Study, Huai-Jun Lin*, Peng Zhang, Yan-Xiong Fang, Yu-Jun Zhao, Haichang Zhong, and Jia-Jun Tang*, J. Phys. Chem. C 123,18180−18186(2019) Abstract PDF

5. 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, Jian ling Huang, Min Zhu*, and Yu-Jun Zhao*, ACS Appl. Mater. Interfaces 11,36685−36696(2019). Abstract PDF

6. Pressureless Crystallization of Glass for Transparent Nanoceramics, Shaofei Wen, Yunpeng Wang, Bijiao Lan, Weida Zhang, Zhuo Shi, Shichao Lv, Yujun Zhao,Jianrong Qiu, and Shifeng Zhou*, Adv. Sci. 6,1901096(2019). Abstract PDF

7. Rational Design Principles of the Quantum Anomalous Hall Effect in Superlatticelike Magnetic Topological Insulators, Hongyi Sun, Bowen Xia, Zhongjia Chen, Yingjie Zhang, Pengfei Liu, Qiushi Yao, Hong Tang, Yujun Zhao, Hu Xu and Qihang Liu*, Phys. Rev. Lett. 123,096401(2019). Abstract PDF

8. Insights into the unusual semiconducting behavior in low-dimensional boron, 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). Abstract PDF

9. Coordination Geometry Engineering in a Doped Disordered Matrix for Tunable Optical Response, Liting Lin,Yunpeng Wang, Bijiao Lan, Jiejie Chen, Shichao Lv, Yujun Zhao, Haohai Yu,Jianhua Hao, Qinyuan Zhang, Zhongmin Yang, Huaijin Zhang,Jiyang Wang,Jianrong Qiu and Shifeng Zhou, J. Phys. Chem. C 123, 29343−29352(2019). Abstract PDF

10. Tunable ferromagnetic Weyl fermions from a hybrid nodal ring, Baobing Zheng, Bowen Xia1, Rui Wang, Jinzhu Zhao, Zhongjia Chen, Yujun Zhao and Hu Xu*, npj Computational Materials 5,74(2019). Abstract PDF

11. Role of intrinsic defects on the persistent luminescence of pristine and Mn doped ZnGa2O4, 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). Abstract PDF

12. Theoretical Study of M-H (M=Ti,V,Zr or Nb) Structure Phase Diagram at High Pressures, Xue-Yu Zhao,Xiao-Bao Yang,Liuzhang Ouyang,Yu-Jun Zhao*, Int. J. Hydrogen Energy 44,13592(2019). Abstract PDF

13. Transition metal substitution on Mg(10-13) and Mg(0001) surfaces for improved hydrogenation and dehydrogenation: A systematic first-principles study, Jia-Jun Tang*,Jia-Hui Ye,Yan-Xiong Fang,and Yu-Jun Zhao*, Appl. Surf. Sci. 479,626(2019). Abstract PDF

14. Charge-transfer state dynamics in all-polymer solar cells: formation,dissociation and decoerence, Jiaqing Huang,Yijie Mo,and Yao Yao*, Phys. Chem. Chem. Phys. 21,2755(2019). Abstract PDF

15. Unveiling Excitonic Dynamics in High-Efficiency Nonfullerene Organic Solar Cells to Direct Morphological Optimization for Suppressing Charge Recombination, Xiaoyu Liu,Yajie Yan,Alireza Honarfar,Yao Yao,Kaibo Zheng*,and Ziqi Liang*, Adv. Sci. 201802103(2019). Abstract PDF

16. Mg-X (X= Ni,Pd,Ti,Nb) interface and atomic mixture effect: A first-principles study, Yanan Wu,Xiaotian Li,Zhongjia Chen,Jusong Yu,Shaobin Qiu,Xiao-Bao Yang,and Yu-Jun Zhao*, Mater. Res. Express 6,016305(2019). Abstract PDF

17. Hydrogen adsorption,dissociation,and diffusion on high-index Mg(10-13)and their comparisons with Mg(0001): A systematic first-principles study, 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). Abstract PDF

18. Ultrafast hole transfer mediated by polaron pairs in all-polymer photovoltaic blends, 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). Abstract PDF

19. Ideal half-filled intermediate band position in CuGaS2 generated by Sb-related defect complex: A first-principles study, 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). Abstract PDF

20. Robust Twin Pairs of Weyl Fermions in Ferromagnetic Oxides, 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). Abstract PDF

21. Ideal Nodal Line Semimetal in a Two-Dimensional Boron Bilayer, Shao-Gang Xu,Baobing Zheng,Hu Xu*,and Xiao-Bao Yang*, J. Phys. Chem. C 123,4977(2019). Abstract PDF

22. First-principles study of Aziridinium Lead Iodide Perovskite for Photovoltaics, Qiang Teng,Tingting Shi,and Yu-Jun Zhao*, ChemPhysChem 20,602(2019). Abstract PDF



Papers of 2018

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1. Achieving the dehydriding reversibility and elevating the equilibrium pressure of YFe2 alloy by partial Y substitution with Zr, HL Pang,ZM Li,C Zhou,H. Wang,LZ Ouyang,SR Yuan,Yu-Jun Zhao,M. Zhu*, Int. J. Hydrogen Energy 43,14541(2018). Abstract PDF

2. Ideal intersecting nodal-ring phonons in bcc C8, Y.J. Jin,Z.J. Chen,B.W. Xia,Yu-Jun Zhao,R. Wang*,Hu Xu*, Phys. Rev. B 98,22103(R)(2018). Abstract PDF

3. Large-gap quantum anomalous Hall phase in hexagonal organometallic frameworks, Yuanjun Jin,Zhongjia Chen,Bowen Xia,Yu-Jun Zhao,Rui Wang*,Hu Xu*, Phys. Rev. B 98,245127(2018). Abstract PDF

4. 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, Dan Huang,Jing-Wen Jiang,Jin Guo,Yu-Jun Zhao*,Rongzhen Chen,and Clas Persson*, Mater. Sci. Eng. B 236-237,147(2018). Abstract PDF

5. Optimum driving energy for achieving balanced open-circuit voltage and short-circuit current density in organic bulk heterojunction solar cells, Wenchao Yang*,Yao Yao,Pengfei Guo,Haibin Sun,and Yongsong Luo*, Phys. Chem. Chem. Phys. 20,29866(2018). Abstract PDF

6. Establishing a microscopic model for nonfullerene organic solar cells: Self-accumulation effect of charges, Yao Yao, J. Chem. Phys. 149,194902(2018). Abstract PDF

7. Ternary Blend Strategy for Achieving High-Efficiency Organic Solar Cells with Nonfullerene Acceptors Involved, Xiaoyu Liu,Yajie Yan,Yao Yao*,and Ziqi Liang*, Adv. Funct. Mater. 28,1802004(2018). Abstract PDF

8. Full Quantum Dynamics Simulation of a Realistic Molecular System Using the Adaptive Time-Dependent Density Matrix Renormalization Group Method, Yao Yao,Ke-Wei Sun,Zhen Luo,Haibo Ma*, J. Phys. Chem. Lett. 9,413(2018). Abstract PDF

9. Transition Metal doped Smart Glass with Pressure and Temperature Sensitive Luminescence, 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). Abstract PDF

10. Ferromagnetic Weyl fermions in CrO2, R. Wang,Y. J. Jin,J. Z. Zhao,Z. J. Chen,Yu-Jun Zhao,and H. Xu*, Phys. Rev. B 97,195157(2018). Abstract PDF

11. An Electron Compensation Mechanism for Polymorphism of Boron Monolayers, Shao-Gang Xu+,Xiao-Tian Li+,Yu-Jun Zhao,Ji-Hai Liao,Hu Xu* and Xiao-Bao Yang*, Nanoscale 10,13410(2018). Abstract PDF

12. First-principles study on the stability and magnetoelectric properties of multiferroic materials XTiO3 (X = Mn,Fe,Co,Ni), 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). Abstract

13. The Electronic Properties of CH3NH3PbI3 Perovskite Surfaces Tuned by Inverted Polarities of Pyridine and Ethylamine, Tingting Shi,Qiang Teng,Xiao-Bao Yang,Hin-Lap Yip*,and Yu-Jun Zhao*, J. Mater. Chem. C 6,7733(2018). Abstract PDF

14. Theoretical study of YFe2Hx (x=0-5): a comparison between cubic and orthorhombic phases, Shurong Yuan,Liuzhang Oyang,Min Zhu,and Yu-Jun Zhao*, J. Mag. Mag. Mat. 460,61(2018) Abstract PDF

15. First-principles study of ZnO/Mg heterogeneous nucleation interfaces, Shuqing Yang,Jun Du*,and Yu-Jun Zhao, Mat. Res. Exp. 5,036519(2018). Abstract PDF

16. Theoretical investigations on diamondoids (C_n H_m,n=10~41):nomenclature,structural stabilities,and gap distributions, Ya-Ting Wang,Yu-Jun Zhao,Ji-Hai Liao,Xiao-Bao Yang*, J. Chem. Phys. 148,014306(2018). Abstract PDF

17. Role of Organic Cations on Hybrid Halide Perovskite CH3NH3PbI3 Surfaces, Qiang Teng,Ting-Ting Shi,Ren-Yu Tian,Xiao-Bao Yang,Yu-Jun Zhao*, J. Solid State Chem. 258,488(2018). Abstract PDF

18. Reverse Saturable Absorption Induced by Phonon-Assisted Anti-Stokes Processes, Xiangling Tian,Rongfei Wei,Qianyi Guo,Yu-Jun Zhao,Jianrong Qiu*, Adv. Mater. 30,1801638(2018). Abstract PDF



Papers of 2017

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1. 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). Abstract PDF

2. 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). Abstract PDF

3. 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). Abstract PDF

4. 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) . Abstract PDF

5. 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). Abstract PDF

6. 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). Abstract PDF

7. 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). Abstract PDF

8. Highly Efficient and Stable Narrow-Band Red Phosphor Cs2SiF6:Mn4+ for High-Power Warm White LED Applications, 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). Abstract PDF

9. An intrinsic representation of atomic structure: from clusters to periodic systems, Xiao-Tian Li,Shao-Gang Xu,Xiao-Bao Yang,and Yu-Jun Zhao*, J. Chem. Phys. 147,144106(2017). Abstract PDF

10. The time-dependent density matrix renormalisation group method, Haibo Ma*,Zhen Luo,Yao Yao*, Molecular Physics (2017). Abstract PDF

11. First-Principles Calculations of Quantum Efficiency for Point Defects in Semiconductors: The Example of Yellow Luminance by GaN: CN+ON and GaN:CN, Hai-Shan Zhang,Lin Shi*,Xiao-Bao Yang,Yu-Jun Zhao,Ke Xu,and Lin-Wang Wang*, Adv. Optical Mater. 5,1700404(2017). Abstract PDF

12. Difficulty of long-standing n-type conductivity in equilibrium and non-equilibrium Gamma-CuCl: a first-principles study, Dan Huang,Jingwen Jiang,Jinpeng Xu,Yu-Jun Zhao*,Biaolin Peng,and Jin Guo*, Phys. Lett. A 381,2743(2017) Abstract PDF

13. A practical criterion for screening stable boron nanostructures, Shao-Gang Xu,Yu-Jun Zhao,Xiao-Bao Yang*,and Hu Xu*, J. Phys. Chem. C 121,11950(2017). Abstract PDF

14. Monte-Carlo tree search for stable structures of planar clusters, Chang-Chun He,Ji-Hai Liao,Xiao-Bao Yang*, Acta Phys. Sin. 66,163601(2017) (in Chinese). Abstract PDF

15. Stable sandwich structures of two-dimensional FeBx alloy: A first-principles calculation, Shao-Gang Xu,Yu-Jun Zhao,Xiao-Bao Yang*,and Hu Xu*, RSC Advances 7,30320(2017). Abstract PDF

16. Group IV (Si,Ge,and Sn)-Doped AgAlTe2 for Intermediate Band Solar Cell from First-principles Study, Dan Huang,Jing-Wen Jiang,Jin Guo,Yu-Jun Zhao*,Rongzhen Chen,Clas Persson*, Semicond. Sci. Technol. 32,065007(2017). Abstract PDF

17. Geometrical Eigen-subspace Framework Based Molecular Conformation Representation for Efficient Structure Recognition and Comparison, Xiao-Tian Li,Xiao-Bao Yang,and Yu-Jun Zhao*, J. Chem. Phys. 146,154108(2017). Abstract PDF

18. Leakage Current Induced by Energetic Disorder in Organic Bulk Heterojunction Solar Cells: Comprehending the Ultrahigh Loss of Open-Circuit Voltage at Low Temperatures, Wenchao Yang,Yongsong Luo,Pengfei Guo,Haibin Sun,and Yao Yao*, Phys. Rev. Appl. 7,044017(2017). Abstract PDF

19. Polaronic quantum diffusion in dynamic localization regime, Yao Yao, New J. Phys. 19,043015(2017). Abstract PDF

20. Minimum Vertex-type Sequence Indexing for Clusters on Square Lattice, Longguang Liao,Yu-Jun Zhao,ZeXian Cao,and Xiao-Bao Yang*, Sci. Reports 7,392(2017). Abstract PDF

21. The role of oxygen defects in a bismuth doped ScVO4 matrix: tuning luminescence by hydrogen treatment, Hai-Shan Zhang,Feng-Wen Kang,Yu-Jun Zhao,Ming-Ying Peng,and Xiao-Bao Yang*, J. Mater. Chem. C 5,314(2017). Abstract PDF

22. High Performance Color-Tunable Perovskite Light Emitting Devices through Structural Modulation from Bulk to Layered Film, 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). Abstract PDF

23. Gap maximum of graphene nanoflakes: a first-principles study combined with the Monte Carlo tree search method, Zhi-Peng Cao,Yu-Jun Zhao,Ji-Hai Liao,Xiao-Bao Yang*, RSC Advance 7,37881(2017). Abstract PDF



Papers of 2016

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1. 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). Abstract PDF

2. 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). Abstract PDF

3. 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). Abstract PDF

4. 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). Abstract PDF

5. 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). Abstract PDF

6. 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). Abstract PDF

7. 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). Abstract PDF

8. 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). Abstract PDF

9. 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). Abstract PDF

10. 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). Abstract PDF



Papers of 2015

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1. 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). Abstract PDF

2. 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). Abstract PDF

3. 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). Abstract PDF

4. 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). Abstract PDF

5. 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). Abstract PDF

6. 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). Abstract PDF

7. 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). Abstract PDF

8. 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). Abstract PDF



Papers of 2014

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1. Modeling and stabilities of Mg/MgH2 interfaces: A first-principles investigation, JiaJun Tang,Xiao-Bao Yang,Lijuan Chen,and Yu-Jun Zhao*, AIP advance 4,077101(2014). Abstract PDF

2. H-bond Interaction Enhanced Dissociation of H2O on Si(100)-(2��1), Xiang Huang,Ren-Yu Tian,Xiao-Bao Yang,and Yu-Jun Zhao*, J. Phys. Chem. C 118,24603(2014) Abstract PDF

3. Order-disorder phase transition in the two-dimensional semiconducting transitidichalcogenide alloys Mo1-xWxX2 (X = S,Se,and Te), Liyong Gan,Qingyun Zhang,Yu-Jun Zhao,Yingchun Cheng,and Udo Schwingenschlogl*, Scientific Reports 4,6691(2014). Abstract PDF

4. Theoretical Studies of Geometry Asymmetry in Tellurium Nanostructures: Intrinsic Dipole,Charge Separation and Semiconductor-Metal Transition, Yan-Mei Tan,Yu-Jun Zhao,Lin-Bao Luo,Xiao-Bao Yang*,and Hu Xu*, RSC Advances 4,22004(2014). Abstract PDF

5. Theoretical study of stability and electronic structure of the new type of ferroelectric materials XSnO3 (X=Mn,Zn,Fe,Mg), Wei-Ling Zhu,Xing-Yuan Chen*,Yu-Jun Zhao,and Tian-Shu Lai, Int. J. Mod. Phys. B 28,1450224(2014). Abstract PDF

6. Tuning p/n conductivity in wurtzite transition metal monoxide: role of native defects in CoO and MnO, Jian-Ming Wu,Li-Juan Chen,Xiao-Bao Yang,and Yu-Jun Zhao*, Phys. Lett. A 378,2635(2014). Abstract PDF

7. Gd3B(W,Mo)O9:Eu3+ red phosphor: From structure design to photoluminescence behavior and near-UV White-LEDs performance, 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). Abstract PDF

8. Symbiotic CeH2.73/CeO2 Catalyst: a Novel Hydrogen Pump, 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). Abstract PDF

9. First-principles prediction of a promising p-type transparent conductive material CsGeCl3, 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). Abstract PDF

10. A systematic first-principles study of surface energies,surface relaxation and Friedel oscillation of magnesium surfaces, Jia-Jun Tang,Xiaobao Yang,LiuZhang OuYang,Min Zhu,Yu-Jun Zhao*, J. Phys. D: Appl. Phys. 47,115305(2014). Abstract PDF

11. 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). Abstract PDF

12. 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). Abstract PDF

13. 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). Abstract PDF

14. 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). Abstract PDF

15. 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). Abstract PDF



Papers of 2013

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1. Influences of strain on electronic structure and magnetic properties of CoFe2O4 from first-principles study, 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). Abstract PDF

2. Structural stabilities' modulation of SixGe1-x nanowries with the passivants: controllable diameter,shape and tunable electronic properties, Xiao-Bao Yang*,Yu-Jun Zhao,and Hu Xu*, J. Chem. Phys. 139,154713 (2013). Abstract PDF

3. First-principles study on the stability of BiTiO3 and BiVO3, 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). Abstract PDF

4. The structure,magnetism and conductivity of Li3V2(PO4)3: A theoretical and experimental study, Zhi-Ping Lin*,Yu-Jun Zhao,and Yan-Ming Zhao, Modern Phys. Lett. B 27,1350199(2013). Abstract PDF

5. 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, Jian-Ming Wu,Xing-Yuan Chen,Shi-Yuan Lin,and Yu-Jun Zhao*, J. Appl. Phys. 114,083905(2013). Abstract PDF

6. Magnetoelectric property of A- or B- site doped PbVO3 films: A First-Principles Study, Xing-Yuan Chen,Li-Juan Chen,and Yu-Jun Zhao*, Chinese Phys. B 22 087703(2013). Abstract PDF

7. Structural stability of Cr-related defect complex in diamond for single photon sources: A first-principles study, Rong Liu,Ren-Yu Tian,and Yu-Jun Zhao*, J. Appl. Phys. 113,103516(2013). Abstract PDF

8. Theoretical study of structural stabilities of BiXO3 (X=Cr,Mn,Fe,Ni), Zui-Fen Luo,Xing-Yuan Chen,Shi-Yuan Lin,and Yu-Jun Zhao*, Acta Phys. Sin. (in Chinese) 62,053102(2013). Abstract PDF

9. First-Principles Study of the Formation and Migration of Native Defects in LiNH2BH3, Xiaowei Chen,Yu-Jun Zhao,Xuebin Yu*, Phys. Chem. Chem. Phys. 15,893-900(2013). Abstract PDF

10. First-principles analysis of MoS2/Ti2C and MoS2/Ti2CY2 (Y=F and OH) all-2D semiconductor/metal contacts, Li-Yong Gan,Yu-Jun Zhao,Dan Huang,and Udo Schwingenschlogl*, Phys. Rev. B 87,245307(2013). Abstract PDF



Papers of 2012

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1. 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). Abstract PDF

2. 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). Abstract PDF

3. 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). Abstract PDF

4. 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). Abstract PDF

5. 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). Abstract PDF

6. 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) . Abstract PDF

7. Theoretical Study of Hydrogen Dissociation and Diffusion on Nb and Ni co-doped Mg(0001): A Synergistic Effect, Ming Chen,Z.Z. Cai,Xiao-Bao Yang,Min Zhu,and Yu-Jun Zhao*, Surf. Sci. 13-14,L45(2012). Abstract PDF

8. Surface structure and phase transition of K adsorption on Au(111) by ab initio atomistic thermodynamics, Li-Yong Gan,Ren-Yu Tian,Xiao-Bao Yang,and Yu-Jun Zhao*, J. Chem. Phys. 136,044510(2012). Abstract PDF

9. Catalytic reactivity of CuNi alloys towards H2O and CO dissociation for an efficient water gas shift: a DFT study, Li-Yong Gan,Ren-Yu Tian,Xiao-Bao Yang,Hongduo Lu,and Yu-Jun Zhao*, J. Phys. Chem. C 116,745(2012). Abstract PDF

10. Tuning the polarization and magnetism in BiCoO3 by strain and oxygen vacancy effect: a first-principle study, 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). Abstract PDF

11. Stability of Transition Metals on Mg(0001) Surface and Its effect on Hydrogen Adsorption, 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). Abstract PDF

12. First-principles study of the structural,magnetic,and electronic properties of LiMBO3 (M=Mn,Fe,Co), Zhi-ping Lin,Yu-Jun Zhao,Yan-Ming Zhao*, Phys. Lett. A 376,179(2012). Abstract PDF

13. First-principles study of gamma-CuI for p-type transparent conducting material, 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). Abstract PDF



Papers of 2011

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1. 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) Abstract PDF

2. 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). Abstract PDF

3. 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). Abstract PDF

4. 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). Abstract PDF

5. 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). Abstract PDF

6. 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). Abstract PDF

7. 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). Abstract PDF

8. 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). Abstract PDF

9. 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). Abstract PDF

10. 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). Abstract PDF

11. 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) Abstract PDF

12. 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). Abstract PDF

13. 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). Abstract PDF

14. 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). Abstract PDF

15. 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). Abstract PDF

16. 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). Abstract PDF

17. First-Principles Studies of Mn doped LiCoPO4, Zhi-ping Lin,Yan-Ming Zhao*,Yu-Jun Zhao, Chin. Phys. B 20,018201(2011). Abstract PDF



Papers of 2010

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1. 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). Abstract PDF

2. 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). Abstract PDF

3. 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). Abstract PDF

4. 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). Abstract PDF

5. 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). Abstract PDF



Papers of 2009

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1. The origin of p-type conduction in (P,N) co-doped ZnO, Ren-Yu Tian and Yu-Jun Zhao*, J. Appl. Phys. 106,043707(2009). Abstract PDF

2. Effect of Oxygen Vacancy on the Structure and Electrochemistry of LiTi2(PO4)3 for Lithium-ion Battery: A Combined Experimental and Theoretical Study, Jia-Yan Luo,Li-Juan Chen,Yu-Jun Zhao,Ping He,and Yong-Yao Xia*, J. Power Sources 194,1075(2009). Abstract PDF

3. The influence of transition metal additives on the hydriding/dehydriding critical point of NaAlH4, C.K. Huang,Yu-Jun Zhao,T. Sun,J. Guo,L.X. Sun,and M. Zhu*, J. Phys. Chem. C 113,9936(2009). Abstract PDF

4. Structural stability and magnetic properties of Co-doped or adsorbed polar-ZnO surface, Xiang Chen,Dan Huang,Wen-Ji Deng,and Yu-Jun Zhao*, Phys. Lett. A 373,391(2009). Abstract PDF

5. 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). Abstract PDF

6. 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). Abstract PDF



Papers of 2008

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1. The mechanism of Li,N dual-acceptor co-doped p-type ZnO, Xin-Ying Duan,Ruo-He Yao*,and Yu-Jun Zhao, Appl. Phys. A 91,467472 (2008) Abstract PDF

2. Magnetism and clustering in Cu doped ZnO, Dan Huang,Yu-Jun Zhao*,D. H. Chen,and Y. Z. Shao, Appl. Phys. Lett. 92,182509 (2008) Abstract PDF

3. Pushing p-type conductivity in ZnO by (Zr,N) Codoping: A first-principles study, Xin-Ying Duan,Yu-Jun Zhao*,and Ruo-He Yao, Solid State Comm. 147,194(2008). Abstract PDF

4. The impact of lattice volume on the band gap broadening of isovalent S-doped CuInSe2, Xiang Chen,Yu-Jun Zhao*,R. H. Yao,J. L. He,, J. Semicond. 29,1883(2008). Abstract PDF

5. Structural instability of epitaxial zinc-blende vanadium pnictides and chalcogenides for half metallic ferromagnets, Dan Huang,Yu-Jun Zhao*,Li-Juan Chen,D. H. Chen,and Y. Z. Shao, J. Appl. Phys. 104,053709(2008) Abstract PDF



Papers of 2007

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1. Accurate heat of formation for fully hydrided LaNi5 via the all-electron FLAPW approach, Yu-Jun Zhao* and A. J. Freeman, J. Appl. Phys. 102,033518(2007) Abstract PDF



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