First-Principles Pseudopotential Total-Energy Calculations for Elemental,Compound and Alloy Semiconductors

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概要

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• The first-principles pseudopotential total-energy calculation within the local den-sity functional formalism has been performed for several types of semiconductors: Si,GaAs, AIAs and Al.Ga. .As. The calculated lattice constant, bulk modulus,cohesive energy and the overall energy-band structure are in excellent agreement withthe experimental data. Both the hard core and the soft core pseudopotentials are con-structed from the first principles, and their validities are examined through the de-failed calculations with the full converged plane-wave basis set. Further, thelocalized-orbital basis set is also introduced and is shown to give quantitative results.In particular, the electronic structure and the ground-state properties of GaAs underhydrostatic pressure are investigated with use of the localized-orbital basis set.

• 社団法人日本物理学会の論文
• 1987-06-15

著者

• Saito Mineo

  Nec Scientific Information System Development Ltd.

• Oshiyama Atsushi

  Fundamental Res. Nec Corp

• Oshiyama Atsushi

  Fundamental Research Laboratories Nec Corporation

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