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Ab initio investigation of ScMn2-H system 期刊论文
Optoelectronics and Advanced Materials-Rapid Communications, 2014, 卷号: 8, 期号: 3-4, 页码: 292-299
Authors:  X. M. Du;  P. Ma;  W. D. Erdong
Favorite  |  View/Download：106/0  |  Submit date：2014/07/03
Scmn2hx  Hydrogen Site  Stability  Electronic Structure  First-principles Calculations  Hydrogen Absorbing Properties  Brillouin-zone Integrations  Electronic-structure  Deuterium Atoms  Phase  Alloy  Hydrides  Storage  
Structural, electronic and elastic properties of AlFe2B2: First-principles study 期刊论文
Computational Materials Science, 2014, 卷号: 92, 页码: 253-257
Authors:  Y. Cheng;  Z. L. Lv;  X. R. Chen;  L. C. Cai
Favorite  |  View/Download：138/0  |  Submit date：2015/01/14
Electronic Structure  Elastic Properties  First Principles Calculation  Alfe2b2  Population Analysis  Superhard Materials  Doped Feal  Alloys  Behavior  Fracture  Boron  
Surface Structural Reconstruction for Optical Response in Iodine-Modified TiO2 Photocatalyst System 期刊论文
Journal of Physical Chemistry C, 2014, 卷号: 118, 期号: 25, 页码: 13726-13732
Authors:  L. J. Zhang;  J. Zhou;  J. Li;  G. Liu;  X. Lin;  B. H. Mao;  R. D. Liu;  S. Zhang;  J. Q. Wang
Favorite  |  View/Download：137/0  |  Submit date：2015/01/14
Visible-light Photocatalysis  Generalized Gradient Approximation  Total-energy Calculations  Wave Basis-set  Doped Tio2  Titanium-dioxide  Absorption  Anatase  Oxide  Nanoparticles  
Understanding the Behavior of Native Point Defects in ZrC by First-Principles Calculations 期刊论文
Journal of the American Ceramic Society, 2014, 卷号: 97, 期号: 12, 页码: 4024-4030
Authors:  Y. H. Zhang;  J. M. Wang;  B. Liu;  J. Y. Wang;  H. B. Zhang
Favorite  |  View/Download：124/0  |  Submit date：2015/01/14
Generalized Gradient Approximation  Transition-metal Carbides  Minimum  Energy Paths  Elastic Band Method  Saddle-points  Diffusion  Dynamics  Carbon  Pseudopotentials  Irradiation  
Half-metallic ferromagnetism and electronic structures in zinc blende YC: The first-principles calculations 期刊论文
Journal of Magnetism and Magnetic Materials, 2014, 卷号: 368, 页码: 44-48
Authors:  Q. Wu;  Z. L. Wang;  S. W. Fan;  K. L. Yao
Favorite  |  View/Download：124/0  |  Submit date：2015/01/14
Half-metallicity  Electronic Structure  Cohesive Energy  Nacl-type Structure  Cohesive Properties  Epitaxial-growth  Semiconductors  Nitrides  Carbides  Magnets  Ge  Sb  Si