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Type: Artigo de periódico
Title: Fully Relativistic Electronic Structure Of The Semiconductors Pbte, Pbse And Pbs
Author: Valdivia JosA.
Barberis G.E.
Abstract: We present a fully relativistic band structure and the corresponding electronic density of states for the lead salts PbTe, PbSe and PbS, calculated using the parametrized linear combination of atomic orbitals of Slater and Koster, and the Vogl basis {sp3s*}. We substitute for the pure atomic orbitals, symmetrically orthogonalized orbitals, through the Löwdin process; we consider only nearest-neighbours, and replace the actual hamiltonian with a pseudo-hamiltonian which includes the orthogonalization terms of the basis. The density of states was calculated by the tetrahedral division of the Brillouin zone and linear interpolation. Our results show that with this simple model, diagonalizing a 20 × 20 matrix with only 13 adjustable parameters, it is possible to reproduce the valence and lower conduction bands of a fully relativistic calculation done with the local empirical pseudo potential method. © 1995.
Rights: fechado
Identifier DOI: 
Date Issue: 1995
Appears in Collections:Unicamp - Artigos e Outros Documentos

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