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Tunable metal-insulator transition, Rashba effect and Weyl Fermions in a relativistic charge-ordered ferroelectric oxide 期刊论文
NATURE COMMUNICATIONS, 2018, 卷号: 9, 页码: -
作者:  He, JG;  Di Sante, D;  Li, RH;  Chen, XQ;  Rondinelli, JM;  Franchini, C;  Rondinelli, JM (reprint author), Northwestern Univ, Dept Mat Sci & Engn, Evanston, IL 60208 USA.;  Franchini, C (reprint author), Univ Vienna, Fac Phys, A-1080 Vienna, Austria.;  Franchini, C (reprint author), Univ Vienna, Ctr Computat Mat Sci, A-1080 Vienna, Austria.;  Chen, XQ (reprint author), Univ Sci & Technol China, Chinese Acad Sci, Inst Met Res, Sch Mat Sci & Engn,Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China.
收藏  |  浏览/下载：138/0  |  提交时间：2018/06/05
Augmented-wave Method  Wannier Functions  States  Bulk  Semiconductors  Perovskites  Temperature  Ag2bio3  Plane  Bands  
First principles study of the elastic properties of Li2MnSiO4-ySy 期刊论文
Journal of Materials Chemistry A, 2015, 卷号: 3, 期号: 10, 页码: 5449-5456
作者:  L.;  Li Zhu, L.;  Cheng, T. M.;  Xu, D. S.
收藏  |  浏览/下载：123/0  |  提交时间：2015/05/08
Total-energy Calculations  Lithium-ion Batteries  Wave Basis-set  Cathode Materials  Plane-wave  Electrochemical Performance  Dft  Calculations  Li2fesio4  Li  Stability  
Elastic and electronic properties of Ce2O3 from first principles 期刊论文
Journal of Alloys and Compounds, 2013, 卷号: 551, 页码: 672-676
作者:  Z. W. Niu;  Y. Cheng;  X. R. Chen;  K. Xu;  G. F. Ji
收藏  |  浏览/下载：143/0  |  提交时间：2013/12/24
Elastic Properties  Electronic Structures  Ce2o3  Density Functional  Theory  Density-functional-theory  Total-energy Calculations  Molecular-dynamics  Crystal-structure  Cerium Oxide  Plane-wave  Constants  Surfaces  Ceo2  
First-Principles Calculation of the Crystal Structure and Stabilization of Mg-Ti-H System 期刊论文
Acta Physico-Chimica Sinica, 2011, 卷号: 27, 期号: 12, 页码: 2793-2798
作者:  X. M. Du;  W. H. Li;  Y. Huang;  E. D. Wu
Adobe PDF(878Kb)  |  收藏  |  浏览/下载：95/0  |  提交时间：2012/04/13
Mg(x)Ti((1-x))h(2)  Crystal Structure  Pseudopotential Plane-wave  Stabilization  Hydrogen Storage  Solid-solutions  Magnesium  Titanium  Hydride  Diffraction  Energetics  Kinetics  Behavior  Alloy  
First-principle calculations of the structure and elastic properties of GaAs under pressure 期刊论文
Canadian Journal of Physics, 2009, 卷号: 87, 期号: 2, 页码: 153-159
作者:  H. L. Cui;  F. Luo;  X. R. Chen;  G. F. Ji
Adobe PDF(242Kb)  |  收藏  |  浏览/下载：81/0  |  提交时间：2012/04/13
Thermodynamic Properties  Electronic-structure  Transition-metals  Phase-stability  Plane-wave  Constants  Crystals  Semiconductors  Instabilities  Stress  
Adsorption of hydrogen on boron-doped graphene: A first-principles prediction 期刊论文
Journal of Applied Physics, 2009, 卷号: 105, 期号: 1
作者:  Y. G. Zhou;  X. T. Zu;  F. Gao;  J. L. Nie;  H. Y. Xiao
Adobe PDF(167Kb)  |  收藏  |  浏览/下载：166/0  |  提交时间：2012/04/13
Walled Carbon Nanotubes  Generalized Gradient Approximation  Total-energy Calculations  Wave Basis-set  Substitution-reaction  Graphite  Exchange  Plane  Surfaces  
Magnetism and phase transitions of iron under pressure 期刊论文
Journal of Physics-Condensed Matter, 2008, 卷号: 20, 期号: 42
作者:  Z. Y. Zeng;  C. E. Hu;  X. R. Chen;  L. C. Cai;  F. Q. Jing
Adobe PDF(686Kb)  |  收藏  |  浏览/下载：93/0  |  提交时间：2012/04/13
Generalized-gradient Approximation  Ab-initio  Pseudopotential  Calculations  Electronic-structure  Static Compression  Spin Transition  Surface Alloys  Lower Mantle  Earths Core  Plane-wave  
Structural and thermodynamic properties of wurtzite-type aluminium nitride from first-principles calculations 期刊论文
Chinese Physics, 2007, 卷号: 16, 期号: 12, 页码: 3783-3789
作者:  Y. L. Wang;  Q. Ai;  X. R. Chen;  L. C. Cai
收藏  |  浏览/下载：73/0  |  提交时间：2012/04/13
Thermodynamic Property  Generalized Gradient Approximation (Gga)  W-ain  Electronic-structure  Elastic-constants  Plane-wave  Phase  Gan  Pressure  Aln  Semiconductors  Transition  Stability  
First-principles study of the properties of Ni/Ni3Al interface doped with B or P 期刊论文
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2006, 卷号: 416, 期号: 1-2, 页码: 169-175
作者:  Peng, P;  Zhou, DW;  Liu, JS;  Yang, R;  Hu, ZQ
收藏  |  浏览/下载：110/0  |  提交时间：2021/02/02
Ni/Ni3Al interface  electronic structure  bond overlap population  work of separation  plane-wave pseudopotential method  
First-principles calculations of LaNi4Al-H solid solution and hydrides 期刊论文
Acta Materialia, 2006, 卷号: 54, 期号: 2, 页码: 465-472
作者:  R. J. Zhang;  Y. M. Wang;  D. M. Chen;  R. Yang;  K. Yang
收藏  |  浏览/下载：67/0  |  提交时间：2012/04/14
Electronic Structure  Formation Energy  Hydrogen Storage Capacity  Plane-wave Pseudo-potential  Electronic-structure Calculations  Neutron Powder Diffraction  Population Analysis  Intermetallic Compounds  Hydrogen Absorption  Lani5  Alloys  Stability  Energetics  Storage