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.
Keywords
TetrahedronBrillouin zonePoint (geometry)PhysicsPoint groupMathematicsMathematical analysisGeometryQuantum mechanics
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Publication Info
- Year
- 1994
- Type
- article
- Volume
- 49
- Issue
- 23
- Pages
- 16223-16233
- Citations
- 6974
- Access
- Closed
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Cite This
Peter E. Blöchl,
O. Jepsen,
O. K. Andersen
(1994).
Improved tetrahedron method for Brillouin-zone integrations.
Physical review. B, Condensed matter
, 49
(23)
, 16223-16233.
https://doi.org/10.1103/physrevb.49.16223
Identifiers
- DOI
- 10.1103/physrevb.49.16223