Abstract
The occupation numbers and magnetic moments at central iron sites in BCC iron-phosphorous alloys represented by 15-atom clusters are calculated using the spin-polarized discrete variational method. It is found that the occupations of the spin-up Eg and the spin-down T2g 3d orbitals remain almost independent of the phosphorous content while electrons are transferred between their spin-down Eg and the spin-up T2g orbitals. The average magnetic moment is calculated and comparison to experimental data is made.
Original language | English |
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Pages (from-to) | 251-256 |
Number of pages | 6 |
Journal | Physica B: Physics of Condensed Matter |
Volume | 173 |
Issue number | 3 |
DOIs | |
Publication status | Published - Sept 1991 |
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Electrical and Electronic Engineering