The first principles discrete variational Xα method was used to calculate the electronic structures, magnetic moments and the conduction electron contact spin densites at a central V site in a number of 15 atom clusters representing -interfaces in Fe/V superlattices and alloys. It was found that interactions between the spin-up and spin-down 3d electrons behave differently as the number of Fe atoms, P, in the first coordination shell of a central V atom changes. The 3d magnetic moments at the V sites were found to vary strongly with P, and their variation with respect to changes in the number of Fe atoms in the second shell, Q, was found to depend on P. The sign of 4s and 4p moments was found to change from positive to negative as the average 3d magnetic moment per atom at the first shell sites goes from negative to positive. The conduction electron contact spin densities follow the pattern of the 4s moment as P varies. The results of previously calculated Fe-centered and the present V-centered clusters are combined to study the average magnetic moment in iron-vanadium superlattices and alloys.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics