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

Autor(en)

Alessandro Stroppa, Georg Kresse

Abstrakt

We present an ab-initio study of the Mn substitution for Ga in GaN using the Heyd-Scuseria-Ernzerhof hybrid functional. Contrary to semilocal functionals, the majority Mn t2 manifold splits into an occupied doublet and an unoccupied singlet well above the Fermi level resulting in an insulating ground state, 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.

Organisation(en)

Computergestützte Materialphysik

Journal

Physical Review B

Band

79

Anzahl der Seiten

4

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.79.201201

Publikationsdatum

2009

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/7c0c396e-b5de-4dfb-a362-d709cec147dd