G. Will, N. Masciocchi, et al.
Zeitschrift fur Kristallographie - New Crystal Structures
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. © 1994 The American Physical Society.
G. Will, N. Masciocchi, et al.
Zeitschrift fur Kristallographie - New Crystal Structures
F.J. Himpsel, T.A. Jung, et al.
Surface Review and Letters
A.B. McLean, R.H. Williams
Journal of Physics C: Solid State Physics
Mitsuru Ueda, Hideharu Mori, et al.
Journal of Polymer Science Part A: Polymer Chemistry