Regensburg 2016 – scientific programme

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HL: Fachverband Halbleiterphysik

HL 80: Hybrid and Perovskite Photovoltaics IV (Joint session of CPP, DF, DS and HL, organized by HL)

HL 80.7: Talk

Thursday, March 10, 2016, 16:15–16:30, H2

GW for transition metal perovskites — •Zeynep Ergonenc, Bongjae Kim, Peitao Liu, Georg Kresse, and Cesare Franchini — University of Vienna, Faculty of Physics and Center for Computational Materials Science

The ab initio calculation of quasiparticle (QP) energies beyond density functional theory is a technically and computationally challenging problem. In condensed matter physics the most widely used approach to determine QP energies is the GW approximation. The GW method has been widely applied to many elemental and binary semiconductors, but its application to more complex compound such as perovskites is less abundant. In this work we apply the GW technique to transition metal perovskites with different occupancies of d orbitals. We show that much care must be taken to obtain converge QP band structure in terms of number of unoccupied orbitals and k-points sampling. Accurate extrapolation procedures to the infinite-basis-set limit and infinite-k-point limit are necessary.