Unraveling the Jahn-Teller effect in Mn doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional - Condensed Matter > Materials ScienceReport as inadecuate




Unraveling the Jahn-Teller effect in Mn doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional - Condensed Matter > Materials Science - Download this document for free, or read online. Document in PDF available to download.

Abstract: We present an ab-initio study of the Mn substitution for Ga in GaN using theHeyd-Scuseria-Ernzerhof hybrid functional HSE. Contrary to semi-localfunctionals, the majority Mn t$ {2}$ manifold splits into an occupied doubletand an unoccupied singlet well above the Fermi-level resulting in an insulatinggroundstate, which is further stabilized by a sizeable Jahn-Teller distortion.The predictions are confirmed using $GW$ calculations and are in agreement withexperiment. A transition from a localized to a delocalized Mn hole state ispredicted from GaN to GaAs.



Author: A. Stroppa, G. Kresse

Source: https://arxiv.org/







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