Theoretical studies on defects in SiC

P. Deák, A. Gali, J. Miró, R. Guiterrez, A. Sieck, Th Frauenheim

Research output: Contribution to journalArticle

1 Citation (Scopus)

Abstract

Preliminary results of an attempt to acquire general knowledge about the behavior of defects in various polytypes of SiC, by means of theoretical methods, are presented. Ab initio LCGTO-LDA calculations in a molecular cluster model of the cubic crystal have been carried out on oxygen and nitrogen defects. Results of these, as well as those of plane wave LDA supercell calculations on structural defects in the literature are used to calibrate and reparametrize a quantum molecular dynamics method with density functional based tight binding Hamiltonian and a quasi-static semiempirical quantum chemical method, respectively.

Original languageEnglish
Pages (from-to)739-744
Number of pages6
JournalMaterials Science Forum
Volume258-263
Issue numberPART 2
Publication statusPublished - 1997

Fingerprint

Defects
defects
Hamiltonians
molecular clusters
Molecular dynamics
plane waves
Nitrogen
Oxygen
molecular dynamics
nitrogen
Crystals
oxygen
crystals

Keywords

  • Nitrogen
  • Oxygen
  • Silicon carbide
  • Theory

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Deák, P., Gali, A., Miró, J., Guiterrez, R., Sieck, A., & Frauenheim, T. (1997). Theoretical studies on defects in SiC. Materials Science Forum, 258-263(PART 2), 739-744.

Theoretical studies on defects in SiC. / Deák, P.; Gali, A.; Miró, J.; Guiterrez, R.; Sieck, A.; Frauenheim, Th.

In: Materials Science Forum, Vol. 258-263, No. PART 2, 1997, p. 739-744.

Research output: Contribution to journalArticle

Deák, P, Gali, A, Miró, J, Guiterrez, R, Sieck, A & Frauenheim, T 1997, 'Theoretical studies on defects in SiC', Materials Science Forum, vol. 258-263, no. PART 2, pp. 739-744.
Deák P, Gali A, Miró J, Guiterrez R, Sieck A, Frauenheim T. Theoretical studies on defects in SiC. Materials Science Forum. 1997;258-263(PART 2):739-744.
Deák, P. ; Gali, A. ; Miró, J. ; Guiterrez, R. ; Sieck, A. ; Frauenheim, Th. / Theoretical studies on defects in SiC. In: Materials Science Forum. 1997 ; Vol. 258-263, No. PART 2. pp. 739-744.
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