Unraveling the Jahn-Teller effect in Mn doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional - Condensed Matter > Materials ScienceReportar como inadecuado




Unraveling the Jahn-Teller effect in Mn doped GaN using the Heyd-Scuseria-Ernzerhof hybrid functional - Condensed Matter > Materials Science - Descarga este documento en PDF. Documentación en PDF para descargar gratis. Disponible también para leer online.

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.



Autor: A. Stroppa, G. Kresse

Fuente: https://arxiv.org/



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