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HL: Fachverband Halbleiterphysik
HL 91: Poster IIIb (Joint session of DS and HL, organized by HL)
HL 91.14: Poster
Thursday, March 10, 2016, 16:00–19:00, Poster A
Ab initio elasticity of Ga2O3 in the α and β phase — •Konstantin Lion, Dmitrii Nabok, Pasquale Pavone, and Claudia Draxl — Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin D-12489 Berlin
The transparent conducting oxide Ga2O3 has a wide band gap of about 4.4 - 4.8 eV. It is a very promising candidate in a number of applications, such as transparent electrodes for UV optoelectronic devices, semiconducting lasers and transparent electrodes in solar cells. Depending on the preparation, Ga2O3 can crystallize in 5 different structures, among them the monoclinic β and the hexagonal α phase. The structural and elastic properties of these phases are investigated from first principles using the full-potential all-electron code exciting [1]. The calculated lattice parameters are in good agreement with experimental and previously reported theoretical results. Second-order elastic constants of both phases are calculated using the tool ElaStic [2]. Furthermore the stability of these 2 phases is investigated by applying stability criteria, such as the Born criteria.
[1] A. Gulans et al., J. Phys.: Condens. Matter 26, 363202 (2014).
[2] R. Golesorkhtabar et al., Comp. Phys. Commun. 184, 1861 (2013).