Behavior of 3d-transition metals in different SiC polytypes
| Autor: | Wanda V. M. Machado, João F. Justo, Lucy V. C. Assali |
|---|---|
| Rok vydání: | 2006 |
| Předmět: |
Materials science
Condensed matter physics Spin states Ab initio Charge (physics) Context (language use) Condensed Matter Physics Electronic Optical and Magnetic Materials Condensed Matter::Materials Science chemistry.chemical_compound chemistry Transition metal Ab initio quantum chemistry methods Impurity Silicon carbide Condensed Matter::Strongly Correlated Electrons Electrical and Electronic Engineering |
| Zdroj: | Physica B: Condensed Matter. :378-381 |
| ISSN: | 0921-4526 |
| DOI: | 10.1016/j.physb.2005.12.097 |
| Popis: | The electronic and structural properties of isolated 3d-transition metal impurities in 3C-, 4H-, and 2H-SiC polytypes have been investigated by total energy ab initio methods. The configurational stability, spin states, formation and transition energies of substitutional (Si sub-lattice) Ti, V, and Cr impurities in several charge states have been computed. Our results are discussed in the context of available experimental data on electrically active centers in SiC. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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