Completeness of the exact muffin-tin orbitals: Application to hydrogenated alloys

著录项

• 来源
  《Physical review》 |2010年第4期|045122.1-045122.10|共10页
• 作者

  N. I. Al-Zoubi; M. P. J. Punkkinen; B. Johansson; L. Vitas;

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• 作者单位

  Applied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology,SE-100 44 Stockholm, Sweden Department of Applied Material Physics, Tafila Technical University, Tafila, Jordan;

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

  rnApplied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology,SE-100 44 Stockholm, Sweden Division for Materials Theory, Department of Physics and Materials Science, Uppsala University, SE-75121 Uppsala, Sweden;

  rnApplied Materials Physics, Department of Materials Science and Engineering, Royal Institute of Technology,SE-100 44 Stockholm, Sweden Division for Materials Theory, Department of Physics and Materials Science, Uppsala University, SE-75121 Uppsala, Sweden Research Institute for Solid State Physics and Optics, P.O. Box 49, H-1525 Budapest, Hungary;

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

  basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.); total energy and cohesive energy calculations; crystal binding; cohesive energy;

  机译：基集（LCAO;平面波;APW等）和相关方法（散射方法;ASA;线性化方法等）;总能量和内聚能计算;晶体结合内聚能;