DFTB+ and lanthanides

Hourahine, B. and Aradi, B and Frauenheim, T. (2010) DFTB+ and lanthanides. Journal of Physics Conference Series, 242 (1). 012005. ISSN 1742-6588

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    Abstract

    DFTB+ is a recent general purpose implementation of density-functional based tight binding. One of the early motivators to develop this code was to investigate lanthanide impurities in nitride semiconductors, leading to a series of successful studies into structure and electrical properties of these systems. Here we describe our general framework to treat the physical effects needed for these problematic impurities within a tight-binding formalism, additionally discussing forces and stresses in DFTB. We also present an approach to evaluate the general case of Slater-Koster transforms and all of their derivatives in Cartesian coordinates. These developments are illustrated by simulating isolated Gd impurities in GaN.