Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional

Autor(en)

Alessandro Stroppa, Georg Kresse, A Continenza

Abstrakt

We perform a comparative ab initio study of Mn-doped germanium semiconductor using the Perdew-Burke-Ernzerhof exchange-correlation functional, density functional theory (DFT) + U, and Heyd-Scuseria-Ernzerhof hybrid functional (HSE). We show that the HSE functional is able to correctly account for the relevant ground-state properties of the host matrix as well as of the Mn-doped semiconductor. Although the DFT + U and the HSE description are very similar, some differences still remain. In particular, the half metallicity is lost using DFT + U when a suitable U value, tuned to recover the photoemission spectra, is employed. For comparison, we also discuss the case of Mn in silicon.

Organisation(en)

Computergestützte Materialphysik

Externe Organisation(en)

Università degli Studi dell’Aquila

Journal

Physical Review B

Band

83

Anzahl der Seiten

5

ISSN

1098-0121

DOI

https://doi.org/10.1103/PhysRevB.83.085201

Publikationsdatum

2011

Peer-reviewed

Ja

ÖFOS 2012

103018 Materialphysik

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/2db7affb-45cf-4d3d-8537-74d2db488497