The influence of boron impurities on the electronic states and magnetic behaviour of BCC iron: self-consistent LMTO recursion calculations
| Autor: | O N Mryasov, V. A. Gubanov, O. Yu. Kontsevoi, R F Sabiryanov |
|---|---|
| Rok vydání: | 1994 |
| Předmět: |
Magnetic moment
Condensed matter physics Chemistry Shell (structure) chemistry.chemical_element Condensed Matter Physics Condensed Matter::Materials Science Matrix (mathematics) Tight binding Transition metal Impurity Condensed Matter::Superconductivity Physics::Atomic and Molecular Clusters Condensed Matter::Strongly Correlated Electrons General Materials Science Boron Magnetic impurity |
| Zdroj: | Journal of Physics: Condensed Matter. 6:997-1006 |
| ISSN: | 1361-648X 0953-8984 |
| DOI: | 10.1088/0953-8984/6/5/010 |
| Popis: | The generalization of the tight-binding linear-muffin-tin-orbital recursion method for impurity electronic-structure calculations, which takes into account the influence of the nearest neighbour atoms in self-consistent way, is presented. The calculations for boron impurities in BCC iron have been performed and used for the investigation of magnetic behaviour of iron atoms in four nearest-neighbour shells. It is shown that the impurity significantly influences the states of first coordination shell atoms, but does not significantly change their magnetic moments. The mechanisms of magnetic interactions between the impurity and the matrix are discussed, based on the calculated results. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|