Regensburg 2016 – scientific programme
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MM: Fachverband Metall- und Materialphysik
MM 18: Topical session: Integrated computational materials engineering for design of new materials IV
MM 18.4: Talk
Tuesday, March 8, 2016, 11:15–11:30, H39
Tight-binding parameterizations across the periodic table — •Jan Jenke1, Alvin Ladines1, Thomas Hammerschmidt1, David G. Pettifor2, and Ralf Drautz1 — 1ICAMS, Ruhr-Universität Bochum, Germany — 2Materials Modelling Laboratory, Department of Materials, University of Oxford, UK
Tight-binding (TB) parameters may be obtained from density functional theory (DFT) by projecting the DFT wave functions on the TB minimal basis. We create a comprehensive database of TB parameters for all dimers of sp- and sd-valent atoms using the Harris-Foulkes wave function as reference. We demonstrate that the Hamiltonian matrix elements of the intrinsically non-orthogonal and the Loewdin-transformed orthogonal TB model, as well as the overlap matrix elements, can be satisfactorily fitted using a single functional form. This enables us to compute the bond energy, promotion energy and repulsive energy within the TB bond model and to carry out a systematic analysis of hybridization and screening effects. We extract trends of the TB parameters across the periodic table and verify the quality of the parameterizations for bulk structures.