Density functional theory study of phase stability, vibrational, and electronic properties of M03AI2C

著录项

• 来源
  《Physical review》 |2012年第10期|p.104105.1-104105.6|共6页
• 作者

  D. Reith; C. Blaas-Schenner; R. Podloucky;

  展开▼
• 作者单位

  Department of Physical Chemistry, University of Vienna and Center for Computational Materials Science, Sensengasse 8, A-1090 Vienna, Austria;

  Department of Physical Chemistry, University of Vienna and Center for Computational Materials Science, Sensengasse 8, A-1090 Vienna, Austria;

  Department of Physical Chemistry, University of Vienna and Center for Computational Materials Science, Sensengasse 8, A-1090 Vienna, Austria;

  展开▼
• 收录信息
• 原文格式 PDF
• 正文语种 eng
• 中图分类
• 关键词

  statistical mechanics of lattice vibrations and displacive phase transitions; density functional theory, local density approximation, gradient and other corrections; electron density of states and band structure of crystalline solids;

  机译：晶格振动和位移相变的统计力学;密度泛函理论;局部密度近似;梯度和其他校正;态固体的电子密度和能带结构;