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Cl-induced passivity breakdown in alpha-Fe2O3 (0001), alpha-Cr2O3 (0001), and their interface: A DFT study 期刊论文
Authors:  Yin, Xiaoran;  Wang, Haitao;  Han, En-Hou
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Hematite  Chromia  DFT plus U  Interface  Cl-induced depassivation  
Relativistic GW plus BSE study of the optical properties of Ruddlesden-Popper iridates 期刊论文
PHYSICAL REVIEW MATERIALS, 2018, 卷号: 2, 期号: 7, 页码: 13
Authors:  Liu, Peitao;  Kim, Bongjae;  Chen, Xing-Qiu;  Sarma, D. D.;  Kresse, Georg;  Franchini, Cesare
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The effect of electron localization on the electronic structure and migration barrier of oxygen vacancies in rutile 期刊论文
Journal of Physics-Condensed Matter, 2014, 卷号: 26, 期号: 5
Authors:  L. G. Zhu;  Q. M. Hu;  R. Yang
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Dft Plus u  Bandgap State  Diffusion  Total-energy Calculations  Wave Basis-set  Tio2  Dynamics  Anatase  Metals  Oxide  Bulk  
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
Authors:  Z. W. Niu;  Y. Cheng;  X. R. Chen;  K. Xu;  G. F. Ji
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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  
Charge, orbital and spin ordering in multiferroic BiMn(2)O(5): density functional theory calculations 期刊论文
Physical Chemistry Chemical Physics, 2011, 卷号: 13, 期号: 20, 页码: 9418-9424
Authors:  N. Li;  K. L. Yao;  G. Y. Gao;  Z. Y. Sun;  L. Li
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Studies of the local structures and spin Hamiltonian parameters for the two Rh(2+) centers in AgBr 期刊论文
Canadian Journal of Physics, 2011, 卷号: 89, 期号: 2, 页码: 177-183
Authors:  H. M. Zhang;  S. Y. Wu;  P. Xu
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Transition-metal Ions  Epr Spectroscopic Investigations  Electron-paramagnetic Resonance  Atomic Screening Constants  Superposition Model  Scf Functions  Symmetry  Spectra  Field  Agcl  
Oxygen Reduction Reaction on Metal-Terminated MnCr(2)O(4) Nano-octahedron Catalyzing MnS Dissolution in an Austenitic Stainless Steel 期刊论文
Journal of Physical Chemistry C, 2011, 卷号: 115, 期号: 10, 页码: 4127-4133
Authors:  Y. J. Wang;  P. Hu;  X. L. Ma
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Density-functional Theory  Pitting Corrosion  Electrochemical-behavior  Sulfide Inclusions  Molecular-dynamics  Water Formation  Initiation  Surfaces  Pt(111)  Electroreduction  
Surface properties of 3d transition metals 期刊论文
Philosophical Magazine, 2011, 卷号: 91, 期号: 27, 页码: 3627-3640
Authors:  M. P. J. Punkkinen;  Q. M. Hu;  S. K. Kwon;  B. Johansson;  J. Kollar;  L. Vitos
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Surface Relaxation  Surface Energy  Surface Stress  Magnetic Transition  Metals  Density Functional Theory  Full Charge-density  Initio Molecular-dynamics  Total-energy  Calculations  Augmented-wave Method  Ab-initio  Electronic-structure  Atomic Volume  Work Function  Basis-set  Relaxation  
Temperature-time duality exemplified by Ising magnets and quantum-chemical many electron theory 期刊论文
Journal of Mathematical Chemistry, 2011, 卷号: 49, 期号: 7, 页码: 1283-1290
Authors:  Z. D. Zhang;  N. H. March
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Temperature-time Duality  3d Isingmodel  The Temperature Averaging  Quantum-chemical Many-electron Theory  Lattices  Conjectures  
First-principles study of the high pressure phase transition and lattice dynamics of cerium 期刊论文
Physica B-Condensed Matter, 2011, 卷号: 406, 期号: 3, 页码: 669-675
Authors:  C. E. Hu;  Z. Y. Zeng;  L. Zhang;  X. R. Chen;  L. C. Cai
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Cerium  Phase Transition  Lattice Dynamics  Density Functional Theory  Alpha-gamma-transition  Kondo Volume-collapse  Augmented-wave Method  Elastic-constants  Crystal-structures  Metal  Ce  Density  Equation  State