Unraveling the Jahn-Teller effect in Mn doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional

Abstract

We present an ab-initio study of the Mn substitution for Ga in GaN using the Heyd-Scuseria-Ernzerhof hybrid functional (HSE). Contrary to semi-local functionals, the majority Mn t${}_2$ manifold splits into an occupied doublet and an unoccupied singlet well above the Fermi-level resulting in an insulating groundstate, which is further stabilized by a sizeable Jahn-Teller distortion. The predictions are confirmed using $GW$ calculations and are in agreement with experiment. A transition from a localized to a delocalized Mn hole state is predicted from GaN to GaAs.

5 pages; 3 figures; to be published in Physical Review B: Rapid Communications

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