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Papers of 2023

1 . Microstructure and thermal-physical properties of hypereutectic Al-Ni alloys , Liling Mo, Xiong Zhou, Xuhong Liu, Meiyan Zhan, Yu-Jun Zhao*, Jun Du** , Journal of materials research and technology (2023)24: 6227-6237 Abstract PDF

2 . Amino acid modified Ti3C2Tx as electron transport layers for high-performance organic solar cells , Chengwen Huang, Jingyu Tian, Song Yang, Yujun Zhao, Huangzhong Yu* , Nano Energy 115 (2023) 108691 Abstract PDF

3 . Strain-Induced Interlayer Magnetic Coupling Spike of the Two- Dimensional van der Waals Material Fe5GeTe2 , Wen-Qiang Xie, Chang-Chun He, Xiao-Bao Yang, Yu-Jun Zhao,* and Wen-Tong Geng* , J. Phys. Chem. C 2023, 127, 17194−17200 Abstract PDF

4 . Analysis of transition path ensemble in the exactly solvable models via overdamped langevin equation , De-Zhang Li , Jia-Rui Zeng,Wei-Jie Huang, Yao Yao and Xiao-Bao Yang∗ , Physica Scripta 98 (2023) 025218 Abstract PDF

5 . Residual entropy of a two-dimensional Ising model with crossing and four-spin interactions , De-Zhang Li, Yu-Jun Zhao, Yao Yao, and Xiao-Bao Yang , Journal of Mathematical Physics J. Math. Phys. 64, 043303 (2023) Abstract PDF

6 . On numerical stationary distribution of overdamped Langevin equation in harmonic system , De-Zhang Li(李德彰) and Xiao-Bao Yang(杨小宝) † , Chin. Phys. B 32, 080501 (2023) Abstract PDF

7 . 自旋半经典朗之万方程一般形式的探讨 , 李德彰，卢智伟，赵宇军，杨小宝† , 物理学报 Vol. 72, No. 14 (2023) 140501 Abstract PDF

8 . High Concentration Intrinsic Defects in MnSb2Te4 , Jie Xiong, Yin-Hui Peng, Jia-Yi Lin, Yu-Jie Cen , Xiao-Bao Yang and Yu-Jun Zhao , Materials 2023, 16, 5496 Abstract PDF

9 . Modification mechanisms of hypereutectic Al-Fe alloys treated by Sm/Yb addition: Experiments and first-principles calculations , Liling Mo , Minhao Jiang , Xiong Zhou , Yu-Jun Zhao b , Jun Du , Journal of Alloys and Compounds 948 (2023) 169786 Abstract PDF

10 . Room-Temperature Magnetic Phase Transition in an Electrically Tuned van der Waals Ferromagnet , Cheng Tan, Ji-Hai Liao, Guolin Zheng, Meri Algarni , Jia-Yi Lin, Xiang Ma , Edwin L. H. Mayes, Matthew R. Field, Sultan Albarakati, Majid Panahandeh-Fard, Saleh Alzahrani, Guopeng Wang, Yuanjun Yang , Dimitrie Culcer, James Partridge, Mingliang Tian, Bin Xiang , Yu-Jun Zhao , and Lan Wang , PHYSICAL REVIEW LETTERS 131, 166703 (2023) Abstract PDF

11 . Anomalous hydrogen diffusion in VCr alloys: Trapping hydrogen via shallow potential well domains , Shu-Ming Wu, Chang-Chun He, Yu-Jun Zhao, Rong Liu, Xiao-Bao Yang , Physics Letters A 465(2023),128701 Abstract PDF

12 . Multi-peak emission of In2O3 induced by oxygen vacancy aggregation , Yin-Hui Peng, Chang-Chun He, Yu-Jun Zhao, and Xiao-Bao Yang , J. Appl. Phys 133, 075702(2023) Abstract PDF

13 . Exact results for the residual entropy of ice hexagonal monolayer , De-Zhang Li , Wei-Jie Huang, Yao Yao, and Xiao-Bao Yang , PHYSICAL REVIEW E 107, 054121 (2023) Abstract PDF

14 . Sign-tunable exchange bias effect in proton-intercalated Fe3GaTe2 nanoflakes , Chunsheng Wang,* Jie Wang,* Wen-Qiang Xie,* Gaojie Zhang, Hao Wu, Jianhui Zhou, Xiangde Zhu, Wei Ning, Guopeng Wang, Cheng Tan, Lan Wang, Haifeng Du, Yu-Jun Zhao,,† Haixing Chang,‡ Guolin Zheng , ,§ Wen-Tong Geng , and Mingliang Tian , PHYSICAL REVIEW B 107, L140409 (2023) Abstract PDF

15 . Multiple Magnetic Topological Phases in the van der Waals Crystal Mn(Bi,Sb)4Se7 , Jia-Yi Lin, Zhong-Jia Chen, Zhipeng Cao, Jiarui Zeng, Xiao-Bao Yang, Yao Yao, and Yu-Jun Zhao* , The Journal of Physical Chemistry Letters 2023, 14, 3913−3919 Abstract PDF

16 . Theoretical study of hydrogen adsorption kinetics: Mg17Al12 vs pure Mg , Xingyu Zhou, Xiaotong Yan , Changchun He , Xiao-Bao Yang , Yu-Jun Zhao , Int J Hydrogen Energy 48 (2023) 18375-18384 Abstract PDF

17 . Strain engineering and hydrogen effect for two-dimensional ferroelectricity in monolayer group-IV monochalcogenides 𝑀𝑋 (𝑀 = Sn, Ge; 𝑋 = Se, Te, S) , Maurice Franck Kenmogne Ndjoko , Bi-Dan Guo(郭必诞) , Yin-Hui Peng(彭银辉) , and Yu-Jun Zhao(赵宇军) † , Chin. Phys. B 32, 036802 (2023) Abstract PDF

Papers of 2022

1 . Five-fold symmetry in Au–Si metallic glass , Chang-Chun He, Shao-Gang Xu, Shao-Bin Qiu, Chao He, Yu-Jun Zhao, Xiao-Bao Yang * and Hu Xu * , Nanoscale 2022,14,12757–12761 Abstract PDF

2 . Influence of element substitution on structural stability and hydrogen storage performance: A theoretical and experimental study on TiCr2-xMnx alloy , Wenbin Jiang , Changchun He, Xiaobao Yang, Xuezhang Xiao, Liuzhang Ouyang, Min Zhu , Renewable Energy 197 (2022) 564–573 Abstract PDF

3 . Electric Control of Exchange Bias Effect in FePS3−Fe5GeTe2 van der Waals Heterostructures , Sultan Albarakati,# Wen-Qiang Xie,# Cheng Tan,# Guolin Zheng,* Meri Algarni, Junbo Li, James Partridge, Michelle J. S. Spencer, Lawrence Farrar, Yimin Xiong, Mingliang Tian, Xiaolin Wang, Yu-Jun Zhao,* and Lan Wang* , Nano Lett. 2022, 22, 6166−6172 Abstract PDF

4 . Dynamics of entangled domain walls in the PXP model under driving: Crossover from prethermalization to localization , Guanhua Chen , Weijie Huang , and Yao Yao* , PHYSICAL REVIEW B 106, 174302 (2022) Abstract PDF

5 . Theoretical study on ferroelectric nitrides with super-wurtzite structures for solar energy conversion applications , Xing-Yuan Chen*, Jin-Long Yang, Li-Fang Chen, Hua-Kai Xu, Jin-Man Chen, Guo-Xia Lai, Xiang-Fu Xu, Hong Ji, Jia-Jun Tang and Yu-Jun Zhao* , Phys. Chem. Chem. Phys. 2022, 24, 29570 Abstract PDF

6 . Residual entropy of ice Ih by Wang–Landau Monte Carlo simulation of an effective Ising model , De-Zhang Li, Yu-Jun Zhao and Xiao-Bao Yang∗ , J. Stat. Mech. (2022) 103203 Abstract PDF

7 . High-Performance Organic Solar Cells by Adding Two-Dimensional GeSe , Jingyu Tan, Yujun Zhao, Guanliang Li, Song Yang, Chengwen Huang, and Huangzhong Yu* , Adv. Funct. Mater. 2022, 32, 2209094 Abstract PDF

8 . Electronic structure, defect properties, and optimization of the band gap of the earth-abundant and low-toxicity photovoltaic absorber Cu3SbS4 , Dan Huang*, Changqing Lin, Yang Xue, Shiyou Chen, Yu-Jun Zhao* and Clas Persson , Phys. Chem. Chem. Phys 2022, 24, 25258 Abstract PDF

9 . 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

10 . 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

11 . 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

12 . 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

13 . 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

14 . 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

15 . 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

16 . 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

17 . 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

18 . 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

19 . 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

20 . 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

21 . 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

22 . 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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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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