Regensburg 2013 – wissenschaftliches Programm

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TT: Fachverband Tiefe Temperaturen

TT 22: Focused Session: Frontiers of Electronic Structure Theory 2 (jointly with HL and O)

TT 22.13: Vortrag

Montag, 11. März 2013, 19:00–19:15, H36

SnO: GW band gap of a van der Waals bonded system — •Kirsten Govaerts¹, Rolando Saniz², Bart Partoens², and Dirk Lamoen¹ — ¹EMAT, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerpen, Belgium — ²CMT group, Department of Physics, University of Antwerp, Groenenborgerlaan 171, 2020 Antwerpen, Belgium

In this work we have investigated the structural and electronic properties of SnO, which is built up by layers kept together by van der Waals (vdW) forces. The combination of a vdW functional (within DFT) and GW calculations leads to accurate values for the c/a ratio and the fundamental band gap. A comparison is made between three starting points for the GW calculation: a regular PBE calculation, one with the vdW effect included, and a hybrid functional calculation. The difference between different levels of self-consistency is also investigated.