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

2 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 (formula presented)-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
Pages (from-to)1-4
Number of pages4
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume66
Issue number23
DOIs
Publication statusPublished - Jan 1 2002

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Magnetic moments
Brillouin zones
triangles
Nuclear energy
Physical properties
physical properties
slabs
nuclear energy
magnetic moments

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

Improved triangle method for two-dimensional Brillouin zone integrations to determine physical properties. / Lee, Joo Hyoung; Shishidou, Tatsuya; Freeman, Arthur J.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 66, No. 23, 01.01.2002, p. 1-4.

Research output: Contribution to journalArticle

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