Regensburg 2013 – scientific programme

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O: Fachverband Oberflächenphysik

O 51: Focussed Session: Frontiers of Electronic Structure Theory V (jointly with HL and TT)

O 51.1: Topical Talk

Wednesday, March 13, 2013, 16:00–16:30, H36

Screening high throughput density functional theory calculations using simplified models. — •Georg K. H. Madsen, Ingo Opahle, Alessandro Parma, Eunan J. McEniry, and Ralf Drautz — ICAMS, Ruhr Universität Bochum, Bochum, Germany

Thermoelectric materials can be utilized for an efficient conversion of waste heat to electric power. Thermoelectric properties of known compounds can be rationalized and predicted using only the structure as an input.[1] While this can used to discover potential thermoelectric materials by screening known structures[2], there remains a large challenge in discovering unknown phases computationally. Employing a newly developed high throughput environment we show how the stability of binary transition metal silicides can be reproduced using a systematic replacement technique.[3]

As ternary and higher compounds are considered, a combinatorial explosion of potential structures and combinations must be considered. We have therefore develop ed tight binding models of the electronic structure and datamining methods based on the calculation of binary compounds. It will be discussed how these simplified models can be interpreted and used to pre-screen the stability of higher compounds to limit the number of density functional calculations to be done.