Band structure based nonuniform Brillouin zone tetrahedron approach

Yong Chen, Umberto Ravaioli

Research output: Contribution to journalArticlepeer-review

Abstract

We propose a 'state of art' tetrahedron sampling scheme based on a nonlocal pseudopotential band structure calculation and linear energy interpolation in each tetrahedron cell. In this approach, a relatively small amount of tetrahedrons are produced automatically and the Brillouin integration is calculated with higher precision and efficiency. In an application to diamond materials of Si and Ge, optimized nonuniform meshes are obtained automatically in the 1/48 irreducible wedge of the brillouin zone. A complement is given for the integrality of the present tetrahedron DOS expression and the DOS's for the first and second conductance band of Si and Ge are obtained with this grid and the supplemented expression.

Original languageEnglish (US)
Pages (from-to)477-482
Number of pages6
JournalJisuan Wuli/Chinese Journal of Computational Physics
Volume23
Issue number4
StatePublished - Jul 1 2006

Keywords

  • Brillouin zone integration
  • Irreducible wedge of Brillouin zone
  • Nonlocal pseudopotential
  • Tetrahedron grid

ASJC Scopus subject areas

  • Modeling and Simulation
  • Physics and Astronomy(all)
  • Applied Mathematics

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