Electronic structure of transition-metal impurities in semiconductors: Cu in GaP
| Autor: | V. Fleurov, O. V. Farberovich, Alexander Yaresko, K. Kikoin |
|---|---|
| Rok vydání: | 2008 |
| Předmět: |
Materials science
Condensed matter physics business.industry Magnetic semiconductor Electron Electronic structure Condensed Matter::Mesoscopic Systems and Quantum Hall Effect Condensed Matter Physics Electronic Optical and Magnetic Materials Condensed Matter::Materials Science Semiconductor Transition metal Impurity Supercell (crystal) Plane wave expansion Condensed Matter::Strongly Correlated Electrons business |
| Zdroj: | Physical Review B. 78 |
| ISSN: | 1550-235X 1098-0121 |
| Popis: | A numerical method for calculation of the electronic structure of transition metal impurities in semiconductors based on the Green function technique is developed. The electronic structure of 3d impurity is calculated within the LDA+U version of density functional method, whereas the host electron Green function is calculated by using the linearized augmented plane wave expansion. The method is applied to the Cu impurity in GaP. The results of calculations are compared with those obtained within the supercell LDA procedure. It is shown that in the Green function approach Cu impurity has an unfilled 3d shell. This result paves a way to explanation of the magnetic order in dilute Ga_{1-x}Cu_xP alloys. |
| Databáze: | OpenAIRE |
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