An ab initio investigation on nickel impurities in diamond
| Autor: | Lucy V. C. Assali, R. Larico, João F. Justo, Wanda V. M. Machado |
|---|---|
| Rok vydání: | 2003 |
| Předmět: |
congenital
hereditary and neonatal diseases and abnormalities Materials science Synthetic diamond Ab initio Diamond chemistry.chemical_element engineering.material Condensed Matter Physics Acceptor Electronic Optical and Magnetic Materials law.invention body regions Condensed Matter::Materials Science Nickel Transition metal chemistry law Impurity Ab initio quantum chemistry methods hemic and lymphatic diseases parasitic diseases engineering Physical chemistry Electrical and Electronic Engineering |
| Zdroj: | Physica B: Condensed Matter. :84-88 |
| ISSN: | 0921-4526 |
| DOI: | 10.1016/j.physb.2003.09.010 |
| Popis: | We carried out a theoretical investigation on the electronic and structural properties of substitutional and interstitial nickel impurities in diamond. The atomic structures, symmetries, acceptor and donor transition energies, and formation energies of isolated Ni in diamond were computed using a total energy all electron ab initio methodology. Compared to available experimental data on the electrically and optically active centers in synthetic diamond, our results provide a new interpretation for the microscopic structure of those active centers. |
| Databáze: | OpenAIRE |
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