### 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 MgB_{2}(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 language | English |
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Article number | 233102 |

Pages (from-to) | 2331021-2331024 |

Number of pages | 4 |

Journal | Physical Review B - Condensed Matter and Materials Physics |

Volume | 66 |

Issue number | 23 |

Publication status | Published - Dec 15 2002 |

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### ASJC Scopus subject areas

- Condensed Matter Physics

### Cite this

*Physical Review B - Condensed Matter and Materials Physics*,

*66*(23), 2331021-2331024. [233102].

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

Research output: Contribution to journal › Article

*Physical Review B - Condensed Matter and Materials Physics*, vol. 66, no. 23, 233102, pp. 2331021-2331024.

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TY - JOUR

T1 - Improved triangle method for two-dimensional Brillouin zone integrations to determine physical properties

AU - Lee, Joo Hyoung

AU - Shishidou, Tatsuya

AU - Freeman, Arthur J

PY - 2002/12/15

Y1 - 2002/12/15

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0037116082&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0037116082&partnerID=8YFLogxK

M3 - Article

VL - 66

SP - 2331021

EP - 2331024

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 23

M1 - 233102

ER -