Density functional theory study of the relative stability of the iron disulfide polymorphs pyrite and marcasite

著录项

• 来源
  《Physical review》 |2010年第9期|p.094106.1-094106.9|共9页
• 作者

  D. Spagnoli; K. Refson; K. Wright; J. D. Gale;

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• 作者单位

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

  Rutherford Appleton Laboratory, STFC, Didcot, Oxfordshire 0X11 0QX, United Kingdom;

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

  Nanochemistry Research Institute, Department of Chemistry, Curtin University of Technology, 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

  density functional theory, local density approximation, gradient and other corrections; physical properties of rocks and minerals; crystalline state; computational methodology (brillouin zone sampling, iterative diagonalization, pseudopotential construction);

  机译：密度泛函理论;局部密度近似;梯度和其他校正;岩石和矿物的物理性质;结晶态计算方法（布里渊区采样;迭代对角化;伪势构造）;