Efficient quasiparticle band-structure calculations for cubic and noncubic crystals
- Institut fuer Festkoerpertheorie und Theoretische Optik, Friedrich-Schiller-Universitaet Jena, Max-Wien-Platz 1, D-07743 Jena (Germany)
- Istituto Di Fisica, Facolta di Medicina e Chirurgia, Universita di Cagliari, Via della Pineta 77, I-09125 Cagliari (Italy)
An efficient method developed for the calculation of quasiparticle corrections to density-functional-theory--local-density-approximation (DFT-LDA) band structures of diamond and zinc-blende materials is generalized for crystals with other cubic, hexagonal, tetragonal, and orthorhombic Bravais lattices. Local-field effects are considered in the framework of a LDA-like approximation. The dynamical screening is treated by expanding the self-energy linearly in energy. The anisotropy of the inverse dielectric matrix is taken into account. The singularity of the Coulomb potential in the screened-exchange part of the electronic self-energy is treated using auxiliary functions of the appropriate symmetry. An application to the electronic quasiparticle band structure of wurtzite 2{ital H}-SiC is presented within the approach of norm-conserving, nonlocal, fully separable pseudopotentials and a plane-wave expansion of the wave functions for the underlying DFT-LDA.
- OSTI ID:
- 69491
- Journal Information:
- Physical Review, B: Condensed Matter, Vol. 51, Issue 20; Other Information: PBD: 15 May 1995
- Country of Publication:
- United States
- Language:
- English
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