DFTB+ and lanthanides

B. Hourahine, B Aradi, T. Frauenheim

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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.
Original languageEnglish
Article number012005
Number of pages6
JournalJournal of Physics Conference Series
Issue number1
Publication statusPublished - 2010


  • crystals
  • semiconductors
  • crystal impurities
  • condensed matter
  • tight-binding approach

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