The hyperfine properties at Fe site in iron-gallium alloy are calculated using the full-potential linear-augmented-plane-waves method. We have calculated the Fermi contact field (Bhf) and isomer shift (δ) at the Fe site versus the number of neighbouring Ga atoms. We found that Bhf decrease whereas δ increases with increasing number of neighbouring G atom. In addition we have calculated the hyperfine properties of FeGa system with DO3 structure, where various distributions of 4 the Ga atoms in the conventional unit cell are considered (including the regular DO3 structure). We found that the DO3 structure has the lowest energy as compared to the other configurations. The two distinct A and D sites of the ordered DO3 conventional unit cell have two distinct values for Bhf and δ. On changing the atomic arrangement of the Ga atoms within the conventional unit cell, the configuration of the A site is maintained whereas that of the D site becomes imperfect. The contact magnetic hyperfine fields of the D-like sites in the imperfect structures are lower than that of the DO3D site.
- Hyperfine field
- Isomer shift
ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
- Nuclear and High Energy Physics
- Condensed Matter Physics
- Physical and Theoretical Chemistry