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.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Electrical and Electronic Engineering