Improved tetrahedron method for Brillouin-zone integrations

Peter E. Blöchl, O. Jepsen, and O. K. Andersen
Phys. Rev. B 49, 16223 – Published 15 June 1994
PDFExport Citation

Abstract

Several improvements of the tetrahedron method for Brillouin-zone integrations are presented. (1) A translational grid of k points and tetrahedra is suggested that renders the results for insulators identical to those obtained with special-point methods with the same number of k points. (2) A simple correction formula goes beyond the linear approximation of matrix elements within the tetrahedra and also improves the results for metals significantly. For a required accuracy this reduces the number of k points by orders of magnitude. (3) Irreducible k points and tetrahedra are selected by a fully automated procedure, requiring as input only the space-group operations. (4) The integration is formulated as a weighted sum over irreducible k points with integration weights calculated using the tetrahedron method once for a given band structure. This allows an efficient use of the tetrahedron method also in plane-wave-based electronic-structure methods.

  • Received 29 October 1993

DOI:https://doi.org/10.1103/PhysRevB.49.16223

©1994 American Physical Society

Authors & Affiliations

Peter E. Blöchl

  • IBM Research Division, Zurich Research Laboratory, CH-8803 Rüschlikon, Switzerland

O. Jepsen and O. K. Andersen

  • Max-Planck-Institut FKF, Heisenbergstrasse 1, D-70569 Stuttgart, Germany

References (Subscription Required)

Click to Expand
Issue

Vol. 49, Iss. 23 — 15 June 1994

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review B

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×