Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme

Klaus Koepernik and Helmut Eschrig
Phys. Rev. B 59, 1743 – Published 15 January 1999
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Abstract

We present a full-potential band-structure scheme based on the linear combination of overlapping nonorthogonal orbitals. The crystal potential and density are represented as a lattice sum of local overlapping nonspherical contributions. The decomposition of the exchange and correlation potential into local parts is done using a technique of partitioning of unity resulting in local shape functions, which add exactly to unity in the whole crystal and which are very easily treated numerically. The method is all-electron, which means that core relaxation is properly taken into account. Nevertheless, the eigenvalue problem is reduced to the dimension of a minimum valence orbital basis only. Calculations on sp and transition metals give results comparable to other full-potential methods. The calculations on the diamond lattice demonstrate the applicability of our approach to open structures. The consequent local description of all real-space functions allows the treatment of substitutional disordered materials.

  • Received 16 March 1998

DOI:https://doi.org/10.1103/PhysRevB.59.1743

©1999 American Physical Society

Authors & Affiliations

Klaus Koepernik

  • MPI “Physics of Complex Systems,” D–01887 Dresden, Germany

Helmut Eschrig

  • IFW Dresden, P.O. Box 270016, D-01171, Dresden, Germany

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Issue

Vol. 59, Iss. 3 — 15 January 1999

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