Dresden 2017 – wissenschaftliches Programm

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DS: Fachverband Dünne Schichten

DS 28: Focussed Session: Oxide Semiconductors for Novel Devices I

DS 28.3: Vortrag

Mittwoch, 22. März 2017, 10:15–10:30, CHE 89

Pressure-dependent elastic properties of Ga₂O₃ in the α and β phase from first principles — •Konstantin Lion, Dmitrii Nabok, Pasquale Pavone, and Claudia Draxl — Physics Department and IRIS Adlershof, Humboldt-Universität zu Berlin D-12489 Berlin

The structural and elastic properties of the monoclinic β and the hexagonal α phase of the transparent conducting oxide Ga₂O₃ are investigated from first principles using the full-potential all-electron code exciting [1]. The full stiffness tensor at fixed pressure of both phases is calculated using the tool ElaStic [2]. All eigenvalues of the stiffness tensor at zero pressure are positive and therefore both phases are considered elastically stable at equilibrium according to the Born stability criterion. The bulk moduli at p=0 GPa for both phases, B₀^α=218.48 GPa and B₀^β=169.38 GPa, are calculated as a linear combination of second-order elastic constants and show good agreement with previous results [3]. We also investigate the behavior of the stiffness tensor under load. The removal of band degeneracies and changes in the electronic band structure of both phases are investigated under the influence of different kinds of strain.

. . [1] A. Gulans et al., J. Phys.: Condens. Matter 26, 363202 (2014).

[2] R. Golesorkhtabar et al., Comp. Phys. Commun. 184, 1861 (2013).

[3] J. Furthmüller et al., Phys. Rev. B 93, 115204 (2016).