A negatively charged silicon vacancy in SiC: Spin polarization effects
| Autor: | T.L. Petrenko, T.T. Petrenko, V.Ya. Bratus |
|---|---|
| Rok vydání: | 2002 |
| Předmět: |
Materials science
Spin polarization Condensed matter physics Electron Condensed Matter Physics Molecular physics Electronic Optical and Magnetic Materials law.invention Atomic orbital law Linear combination of atomic orbitals Vacancy defect Cluster (physics) Electron paramagnetic resonance Hyperfine structure |
| Zdroj: | Physics of the Solid State. 44:831-836 |
| ISSN: | 1090-6460 1063-7834 |
| DOI: | 10.1134/1.1477480 |
| Popis: | The equilibrium geometry and hyperfine interaction constants of the nearest and next-to-nearest neighbor atoms are calculated for a negatively charged silicon vacancy in the high-spin state in cubic SiC. The calculations are performed within the cluster approach in terms of the density-functional theory (DFT). It is shown that the results of calculations with the use of a 70-atom cluster are in good agreement with experimental data. A detailed consideration is given to spin polarization in the electron subsystem and the applicability of a simple LCAO model that is commonly used in the interpretation of the electron paramagnetic resonance data for semiconductors. The spin density distribution for the defect under investigation is analyzed in terms of localized orbitals. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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