Regensburg 2013 – scientific programme

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MM: Fachverband Metall- und Materialphysik

MM 59: Computational Materials Modelling - Phase Stability III

MM 59.2: Talk

Thursday, March 14, 2013, 16:00–16:15, H24

Rationalizing and screening high throughput DFT calculations using systematic tight binding models of transition metal - group 14 compounds. — •Alessandro Parma, Eunan J. McEniry, Ingo Opahle, Georg K. H. Madsen, and Ralf Drautz — ICAMS, Ruhr-Universität Bochum Universität Strasse 90a, 44789 Bochum, Germany

High throughput Density Functional Theory calculations are a powerful tool in materials design, since they allow for the discovery of new stable structures with relevant electronic or mechanical properties.

We rationalize the phase stabilities of transition metal-group 14 compounds based on systematically derived orthogonal Tight Binding (OTB) models. The optimized minimal basis is obtained by downfolding a multiple-ζ LCAO basis. The bond integrals within the two center approximation are then calculated from this down-folded DFT Hamiltonian. They are found to be continuous and transferable and show trends across the transition metal period, allowing us to implement a general pd OTB model.

Our focus will be on the prediction of structural stabilities in terms of number of electrons in the d shell and principal quantum number of the p-states. An efficient screening strategy is developed based on the structural energy difference theorem. A reliable OTB model that reproduces DFT trends is crucial in the framework of high throughput structure search, since it allows for much more efficient energy calculations.