Intrinsic defect complexes in α-SiC

the formation of antisite pairs

E. Rauls, Z. Hajnal, A. Gali, P. Deák, Th Frauenheim

Research output: Chapter in Book/Report/Conference proceedingChapter

10 Citations (Scopus)

Abstract

The properties of the SiC-CSi antisite pair in 4H-SiC as well as its formation mechanism have been investigated. For the formation of an antisite pair in the ideal bulk a high energy barrier has to be overcome. However, in the presence of other defects the formation energy and the barrier are significantly lowered. Here, we present our results concerning formation energies and diffusion barriers for the formation of an antisite pair next to silicon- and carbon-vacancies as well as to the VC+CSi pair which arises from VSi. Structure and formation energy of the antisite pair have been calculated within ab initio density functional theory (DFT) in the local density approximation (LDA). These results are well reproduced by a charge selfconsistent DFT based tight binding method (SCC-DFTB), which was used to calculate the diffusion paths and the activation energies for formation.

Original languageEnglish
Title of host publicationMaterials Science Forum
Pages435-438
Number of pages4
Volume353-356
Publication statusPublished - 2001

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Energy barriers
Density functional theory
Local density approximation
Defects
Diffusion barriers
Silicon
Charge density
Vacancies
Carbon
Activation energy

ASJC Scopus subject areas

  • Materials Science(all)

Cite this

Rauls, E., Hajnal, Z., Gali, A., Deák, P., & Frauenheim, T. (2001). Intrinsic defect complexes in α-SiC: the formation of antisite pairs. In Materials Science Forum (Vol. 353-356, pp. 435-438)

Intrinsic defect complexes in α-SiC : the formation of antisite pairs. / Rauls, E.; Hajnal, Z.; Gali, A.; Deák, P.; Frauenheim, Th.

Materials Science Forum. Vol. 353-356 2001. p. 435-438.

Research output: Chapter in Book/Report/Conference proceedingChapter

Rauls, E, Hajnal, Z, Gali, A, Deák, P & Frauenheim, T 2001, Intrinsic defect complexes in α-SiC: the formation of antisite pairs. in Materials Science Forum. vol. 353-356, pp. 435-438.
Rauls E, Hajnal Z, Gali A, Deák P, Frauenheim T. Intrinsic defect complexes in α-SiC: the formation of antisite pairs. In Materials Science Forum. Vol. 353-356. 2001. p. 435-438
Rauls, E. ; Hajnal, Z. ; Gali, A. ; Deák, P. ; Frauenheim, Th. / Intrinsic defect complexes in α-SiC : the formation of antisite pairs. Materials Science Forum. Vol. 353-356 2001. pp. 435-438
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