Improved triangle method for two-dimensional Brillouin zone integrations to determine physical properties

Joo Hyoung Lee, Tatsuya Shishidou, Arthur J. Freeman

Research output: Contribution to journalArticle

24 Citations (Scopus)

Abstract

An improvement of the linear triangle method for two-dimensional Brillouin zone integrations is presented. A simple correction formula for this improvement is given and applied to several systems - a three layer Fe(001) slab, a three layer slab of Si(001), and three layers of MgB2(001) - to investigate its validity and efficiency. This "improved triangle method" is seen to give better convergence behavior of the total energy, atomic force, and magnetic moment with respect to the number of k-points than do the normal triangle method and the special k-point method of Monkhorst and Pack.

Original languageEnglish
Article number233102
Pages (from-to)2331021-2331024
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume66
Issue number23
Publication statusPublished - Dec 15 2002

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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