DFTB+ and lanthanides

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Hourahine, B. and Aradi, B and Frauenheim, T. (2010) DFTB+ and lanthanides. Journal of Physics Conference Series, 242 (1). 012005. ISSN 1742-6588 (https://doi.org/10.1088/1742-6596/242/1/012005)

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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.

ORCID iDs

Hourahine, B. ORCID logoORCID: https://orcid.org/0000-0002-7667-7101, Aradi, B and Frauenheim, T.;
CORE (COnnecting REpositories)