Ab initio-based mean-field theory of the site occupation in the Fe-Cr σ-phase

著录项

• 来源
  《Physical review》 |2011年第9期|p.092201.1-092201.4|共4页
• 作者

  Evgeniya Kabliman; Peter Blaha; Karlheinz Schwarz; Andrei V. Ruban; Boerje Johansson;

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• 作者单位

  Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria;

  Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria;

  Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria;

  Department of Materials Science and Engineering, Applied Material Physics, Royal Institute of Technology, Brinellvaegen 23, SE-100 44 Stockholm, Sweden;

  Department of Materials Science and Engineering, Applied Material Physics, Royal Institute of Technology, Brinellvaegen 23, SE-100 44 Stockholm, Sweden;

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• 原文格式 PDF
• 正文语种 eng
• 中图分类
• 关键词

  density functional theory; local density approximation; gradient and other corrections; total energy and cohesive energy calculations; electronic structure of disordered solids; fe and its alloys;

  机译：密度泛函理论;局部密度近似;梯度和其他校正;总能量和内聚能计算;无序固体的电子结构;铁及其合金;