Importance of dispersion in density functional calculations of cesium chloride and its related halides

著录项

• 来源
  《Physical review》 |2013年第5期|054112.1-054112.7|共7页
• 作者

  F. Zhang; J. D. Gale; B. P. Uberuaga; C. R. Stanek; N. A. Marks;

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• 作者单位

  Nanochemistry Research Institute, Department of Chemistry, Curtin University, P.O. Box U1987, Perth, Western Australia 6845, Australia;

  Nanochemistry Research Institute, Department of Chemistry, Curtin University, P.O. Box U1987, Perth, Western Australia 6845, Australia;

  Material Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA;

  Material Science and Technology Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA;

  Nanochemistry Research Institute, Discipline of Physics and Astronomy, Curtin University, P.O. Box U1987, Perth, Western Australia 6845, Australia;

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• 原文格式 PDF
• 正文语种 eng
• 中图分类
• 关键词

  inorganic compounds; crystal binding; cohesive energy; electron density of states and band structure of crystalline solids;

  机译：无机化合物晶体结合内聚能态固体的电子密度和能带结构;