The nature of the shallow boron acceptor in SiC - Localization versus effective mass theory

U. Gerstmann, A. Gali, P. Deák, Th Frauenheim, H. Overhof

Research output: Contribution to journalArticle

2 Citations (Scopus)

Abstract

We show that the local density approximation (LDA) of the density functional theory (DFT) fails to describe the nature of the shallow boron acceptor state BSi: like the well known underestimation of the fundamental band gap, the localization of this defect state is also strongly underestimated. Upon application a self-consistent correction to the band gap a pronouced Jahn-Teller distortion towards C1h-symmetry occurs. As a result, the calculated hyperfine interaction with one prominent 13C-ligand, strongly underestimated before, are in good agreement with experimental data.

Original languageEnglish
Pages (from-to)711-714
Number of pages4
JournalMaterials Science Forum
Volume457-460
Issue numberI
Publication statusPublished - 2004

Fingerprint

Boron
boron
Energy gap
Jahn-Teller effect
Local density approximation
Crystal symmetry
Density functional theory
Ligands
density functional theory
Defects
ligands
defects
symmetry
approximation
interactions

Keywords

  • Aluminum
  • Boron
  • Density functional theory
  • EMT
  • LDA
  • SiC

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Gerstmann, U., Gali, A., Deák, P., Frauenheim, T., & Overhof, H. (2004). The nature of the shallow boron acceptor in SiC - Localization versus effective mass theory. Materials Science Forum, 457-460(I), 711-714.

The nature of the shallow boron acceptor in SiC - Localization versus effective mass theory. / Gerstmann, U.; Gali, A.; Deák, P.; Frauenheim, Th; Overhof, H.

In: Materials Science Forum, Vol. 457-460, No. I, 2004, p. 711-714.

Research output: Contribution to journalArticle

Gerstmann, U, Gali, A, Deák, P, Frauenheim, T & Overhof, H 2004, 'The nature of the shallow boron acceptor in SiC - Localization versus effective mass theory', Materials Science Forum, vol. 457-460, no. I, pp. 711-714.
Gerstmann, U. ; Gali, A. ; Deák, P. ; Frauenheim, Th ; Overhof, H. / The nature of the shallow boron acceptor in SiC - Localization versus effective mass theory. In: Materials Science Forum. 2004 ; Vol. 457-460, No. I. pp. 711-714.
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