Symmetry properties of the scattering path operator for arbitrary translationally invariant systems

T. Huhne and H. Ebert
Phys. Rev. B 65, 205125 – Published 20 May 2002
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Abstract

In order to optimize the efficiency of relativistic band-structure calculations for complex systems, one should take full advantage of the magnetic space-group symmetry. Most important for the description of systems with reduced symmetry using the Korringa-Kohn-Rostoker method of band-structure calculation, a general derivation of magnetic symmetry properties of the scattering path operator both in real and reciprocal space is presented. In a straightforward way, this approach can be used to minimize the section of k space to be sampled for two- and three-dimensional numerical Brillouin-zone integration. Practical aspects of an implementation of the very general scheme presented are discussed in detail.

  • Received 14 November 2001

DOI:https://doi.org/10.1103/PhysRevB.65.205125

©2002 American Physical Society

Authors & Affiliations

T. Huhne and H. Ebert

  • Institut für Physikalische Chemie, Universität München, Butenandtstrasse 5-13, D-81377 München, Germany

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Vol. 65, Iss. 20 — 15 May 2002

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