Berlin 2018 – wissenschaftliches Programm

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CPP: Fachverband Chemische Physik und Polymerphysik

CPP 16: Focus Session: Frontiers of Electronic-Structure Theory: Correlated Electron Materials II (joint session O/MM/DS/TT/CPP)

CPP 16.7: Vortrag

Montag, 12. März 2018, 16:30–16:45, HL 001

Structural, electronic and optical properties of cubic and tetragonal SrTiO₃: a DFT study including many-body effects — •Vijaya Begum, Markus E. Gruner, and Rossitza Pentcheva — Faculty of Physics and Centre for Nanointegration (CENIDE), University of Duisburg-Essen, Duisburg.

SrTiO₃ (STO) is of fundamental interest as a substrate material in oxide electronics. The bulk undergoes a phase transition from the cubic to a tetragonal structure at T=105 K accompanied by characteristic antiferrodistortive rotations of the TiO₆ octahedra. We present a systematic comparison of the performance of the gradient corrected exchange correlation functional (GGA), the strongly constrained and appropriately normed (SCAN) meta-GGA and the hybrid functional HSE06 with respect to the electronic, structural and optical properties of cubic and tetragonal STO. For the tetragonal structure, SCAN gives a significantly improved description of the structural properties, comparable to HSE06, at a computational cost similar to GGA. The experimental band gap can be reproduced within SCAN with an on-site Hubbard term (+U), whereas within GGA the gap is underestimated even for very high U values. We calculate the optical spectrum for both phases, including many-body effects and excitonic corrections within the GW+Bethe-Salpeter equation approach, and compare this to previous theoretical results for the cubic phase [PRB 87, 235102 (2013)] and experiment [PRB 93, 075204 (2016)]. Funding by the DFG within SFB1242, project C02 is gratefully acknowledged.