Calculation of hyperfine parameters of positively charged carbon vacancy in SiC
| Autor: | V.Ya. Bratus, T.T. Petrenko, J.L. Monge, T.L. Petrenko |
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| Rok vydání: | 2001 |
| Předmět: |
Materials science
Valence (chemistry) Gaussian Condensed Matter Physics Electronic Optical and Magnetic Materials symbols.namesake Transverse plane Local symmetry Vacancy defect Physics::Atomic and Molecular Clusters symbols Cluster (physics) Physics::Atomic Physics Electrical and Electronic Engineering Atomic physics Spin density Hyperfine structure |
| Zdroj: | Physica B: Condensed Matter. :637-640 |
| ISSN: | 0921-4526 |
| DOI: | 10.1016/s0921-4526(01)00773-6 |
| Popis: | Theoretical simulation of hyperfine parameters for the nearest and next-nearest neighbor atoms of V C + in SiC has been performed for the cubic and hexagonal clusters. The gradient-corrected all-electron DFT calculations with Becke's three-parameter functional have been performed by the use of split valence basis of Gaussian functions with d-functions. High performance of such approximations for the calculation of the hyperfine parameters of the well-known vacancy-related centers in SiC and Si has been demonstrated. We have found the D 2d local symmetry for the V C + in the SiC cubic cluster. In hexagonal-like cluster, the D 2d symmetry is lowered to the C S one. The symmetry plane contains the c -axis and one of the transverse bonds. Four Si atoms of the first shell become essentially inequivalent and have different hyperfine parameters. Two in-plane Si atoms concentrate the major part of the spin density and out-of-plane Si atoms exhibit relatively small hyperfine parameters. |
| Databáze: | OpenAIRE |
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