Dresden 2020 – scientific programme
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O: Fachverband Oberflächenphysik
O 124: Development of Novel Methods II
O 124.10: Talk
Friday, March 20, 2020, 12:45–13:00, WIL C107
Boosting size convergence for slab supercell calculations of materials exhibiting spontaneous polarization — •Su-Hyun Yoo1, Mira Todorova1, Chris Van de Walle2, and Jörg Neugebauer1 — 1Department of Computational Materials Design, Max-Planck-Insitut für Eisenforschung GmbH, Düsseldorf, Germany — 2Computational Materials Group, Materials Dept., UCSB, USA
The most common approach to describe surfaces in density-functional theory is the repeated slab geometry. A common strategy to avoid artificial charge transfer from one side of the slab to the other is to passivate the backside of the slab. Using the example of ZnO(0001) surfaces we find that conventionally used passivation schemes (e.g. pseudo H or surface reconstructions) break down for materials exhibiting internal polarization. We have therefore developed a generalized passivation method that accounts for the effect of spontaneous polarization and correctly describes the electric field limit for pyroelectric materials. It is robust and ensures quick convergence of total energies and electronic structure with respect to slab thickness as will be demonstrated using the example of wurtzite ZnO.