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MM: Fachverband Metall- und Materialphysik

MM 22: Topical session: Integrated computational materials engineering for design of new materials V

MM 22.5: Vortrag

Dienstag, 8. März 2016, 12:45–13:00, H39

Automated calculations for charged point defects in MgO and α − Fe₂O₃ — •Sudarsan Surendralal, Mira Todorova, and Jörg Neugebauer — Department for Computational Materials Design, Max-Planck-Insitut für Eisenforschung GmbH, Max-Planck-Straße 1, 40237 Düsseldorf, Germany

The power of modern supercomputers with efficient electronic structure codes allows the rapid screening of huge numbers of systems and properties. A prerequisite for such calculations are user-friendly high-level programming interfaces that provide highly flexible automated computational tools which assist the user, for example, in setting-up or post-processing calculations, facilitate archiving a targeted accuracy or high-throughput screening of materials. Using concepts of modern object oriented programming and database management we have developed PyIron, a robust computational materials python library. The capabilities of PyIron will be demonstrated and discussed using the automation of charged point defects calculations for MgO and α−Fe₂O₃. Our density functional theory calculations are performed using the semi-local GGA functional for MgO and the GGA+U approach for α−Fe₂O₃. The FNV finite supercell charge correction [1] is applied to correct for spurious interactions resulting from the use of periodic boundary conditions. Subtleties of it’s automated application, the effect of the Coulombic interaction parameter U has on the band gap of α−Fe₂O₃ and on the defects’ thermodynamics, will be discussed.

[1] C. Freysoldt, J. Neugebauer, and C. G. Van De Walle, Phys. Rev. Lett. 102, 016402 (2009).