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| 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
作者: Y. H. Zhang; J. M. Wang; B. Liu; J. Y. Wang; H. B. Zhang
  收藏 | 浏览/下载：117/0 | 提交时间：2015/01/14
Generalized Gradient Approximation Transition-metal Carbides Minimum Energy Paths Elastic Band Method Saddle-points Diffusion Dynamics Carbon Pseudopotentials Irradiation |
| Prediction of superconductivity of Ta2AlC: in situ Raman spectrometry and density functional investigations 期刊论文
Journal of Raman Spectroscopy, 2014, 卷号: 45, 期号: 2, 页码: 202-207
作者: H. M. Xiang; J. M. Wang; Y. Chen; J. Y. Wang; Y. C. Zhou
收藏 | 浏览/下载：151/0 | 提交时间：2014/03/14
Ternary Carbide Max Phase Electron-phonon Coupling Superconductivity Transition-temperature m(n+1)Ax(n) Phases Max Phases Scattering Pseudopotentials Dependence Dynamics Progress Phonons |
| Ab initio calculations of quantum transport of Au-GaN-Au nanoscale junctions 期刊论文
Rsc Advances, 2014, 卷号: 4, 期号: 94, 页码: 51838-51844
作者: T. Zhang; Y. Cheng; X. R. Chen
收藏 | 浏览/下载：121/0 | 提交时间：2015/01/14
Negative Differential Resistance Molecular-transport Conductance Pseudopotentials Device |
| Theoretical characterization on intrinsic ferrimagnetic phase in nanoscale laminated Cr2GeC 期刊论文
Solid State Communications, 2013, 卷号: 174, 页码: 43-49
作者: N. Li; C. C. Dharmawardhana; K. L. Yao; W. Y. Ching
收藏 | 浏览/下载：198/0 | 提交时间：2013/12/24
Max Phase Structure Property Electronic Structure Mechanical-properties Electronic-structure Elastic-moduli Stability Ni3al Pseudopotentials 1st-principles Pressure Alloys Cr2nb |
| Theoretical investigations of interstitial atoms in bcc metals: Local lattice distortion and diffusion barrier 期刊论文
Computational Materials Science, 2012, 卷号: 58, 页码: 67-70
作者: C. X. Li; H. B. Luo; Q. M. Hu; F. X. Yin; O. Umezawa; R. Yang
收藏 | 浏览/下载：126/0 | 提交时间：2013/02/05
Transition Metals Interstitial Atom Lattice Distortion Diffusion Barrier First-principles Calculations Initio Molecular-dynamics Total-energy Calculations Wave Basis-set Pseudopotentials Transition Alloys Carbon System |
| Probing the structural and electronic properties of lanthanide-metal-doped silicon clusters: M@Si(6) (M = Pr, Gd, Ho) 期刊论文
Physics Letters A, 2011, 卷号: 375, 期号: 30-31, 页码: 2836-2844
作者: H. F. Li; X. Y. Kuang; H. Q. Wang
Adobe PDF(1102Kb) | 收藏 | 浏览/下载：107/0 | 提交时间：2012/04/13
Density Functional Theory M@si(6)(-) (m = Pr Gd Photoelectron Spectra Ho) Clusters Electronic Properties Correlation-energy Basis-sets Si Density Pseudopotentials Approximation Exchange Anions Atoms |
| Static equation of state of bcc iron 期刊论文
Physical Review B, 2010, 卷号: 82, 期号: 13
作者: H. L. Zhang; S. Lu; M. P. J. Punkkinen; Q. M. Hu; B. Johansson; L. Vitos
Adobe PDF(357Kb) | 收藏 | 浏览/下载：76/0 | 提交时间：2012/04/13
Generalized-gradient-approximation Total-energy Calculations Density-functional Approximations Initio Molecular-dynamics Magnetic Phase-stability Augmented-wave Method Ab-initio Elastic-constants Electron-gas Ultrasoft Pseudopotentials |
| Studies of Physical and Chemical Properties of Two-Dimensional Hexagonal Crystals by First-Principles Calculation 期刊论文
Journal of the Physical Society of Japan, 2010, 卷号: 79, 期号: 6
作者: S. Q. Wang
收藏 | 浏览/下载：94/0 | 提交时间：2012/04/13
2d Crystals Orbital Hybridization Elastic Moduli First-principles Calculation Iii-v Compounds Elastic-constants Silicon-nitride Graphene Pseudopotentials Membranes Graphite Phase |
| Edge phonon state of mono- and few-layer graphene nanoribbons observed by surface and interference co-enhanced Raman spectroscopy 期刊论文
Physical Review B, 2010, 卷号: 81, 期号: 3
作者: W. C. Ren; R. Saito; L. B. Gao; F. W. Zheng; Z. S. Wu; B. L. Liu; M. Furukawa; J. P. Zhao; Z. P. Chen; H. M. Cheng
Adobe PDF(619Kb) | 收藏 | 浏览/下载：144/0 | 提交时间：2012/04/13
Wall Carbon Nanotubes Scattering Graphite Films Ribbons Pseudopotentials Polyacetylene Disorder Systems |
| Structures and absorption spectra of sulfur cluster S(9) via first-principles calculations 期刊论文
Physica B-Condensed Matter, 2010, 卷号: 405, 期号: 1, 页码: 148-152
作者: J. Q. Lan; X. R. Chen; Y. L. Bai; J. Zhu
Adobe PDF(333Kb) | 收藏 | 浏览/下载：113/0 | 提交时间：2012/04/13
Density-functional Theory Langevin Molecular Dynamics Annealing Technique Sulfur Clusters Local-density Approximation Electron-gas Ab-initio Ci Method Time Pseudopotentials Spectroscopy Molecules |
