Revisiting Mn-doped Ge using the Heyd-Scuseria-Ernzerhof hybrid functional
- Author(s)
- Alessandro Stroppa, Georg Kresse, A Continenza
- Abstract
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(s)
- Computational Materials Physics
- External organisation(s)
- Università degli Studi dell’Aquila
- Journal
- Physical Review B
- Volume
- 83
- No. of pages
- 5
- ISSN
- 1098-0121
- DOI
- https://doi.org/10.1103/PhysRevB.83.085201
- Publication date
- 2011
- Peer reviewed
- Yes
- Austrian Fields of Science 2012
- 103018 Materials physics
- Portal url
- https://ucris.univie.ac.at/portal/en/publications/revisiting-mndoped-ge-using-the-heydscuseriaernzerhof-hybrid-functional(2db7affb-45cf-4d3d-8537-74d2db488497).html