Abstract
An ab-initio tight-binding (TB) parametrization has successfully been accomplished for the group-III nitrides GaN and InN as well as for GaAs. The approach allows for multi-scale electronic structure calculations while conserving the accuracy of the atomic scale. The method has been implemented into the plane-wave pseudopotential code S/PHI/nX (http://www.sfhingx.de [1]). Based on it we have performed careful checks of the efficiency (number of non-vanishing matrix elements of the TB Hamiltonian) and the accuracy (description of the bandstructure in comparison to the plane-wave basis). The effect of different exchange-correlation functionals (LDA, EXX) has also been investigated. (© 2006 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim)
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