Electronic structure of the ordered ternary compound Y(M 0.75Al 0.25) 2 (M = Co and Fe) with C15-type laves phase structure

• Published in: Journal of magnetism and magnetic materials 1989, Vol.78 (3), p.377-383
• Main Authors: Aoki, Masato, Yamada, Hideji
• Format: Article
• Language: English
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Cross-disciplinary physics: materials science; rheology; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Materials science; Metals, semimetals and alloys; Physics; Specific materials
• ISSN: 0304-8853
• DOI: 10.1016/0304-8853(89)90209-6

The electronic structures of the binary compound YM 2 and the ordered ternary compound Y(M 0.75Al 0.25) 2 (M = Co and Fe) with the C15-type Laves phase structure are calculated by the self-consistent APW method. It is shown that the calculated density-of-states (DOS) curves for YM 2 are very similar to those obtained previously, being characterised by two sharp peaks mainly of 3d-states of M atoms near the Fermi level. For ordered Y(M 0.75Al 0.25) 2, some 3d-states of the M atom hybridise strongly with 3p-states of the Al atom and only a single sharp peak is shown to appear in the DOS near the Fermi level. Moreover, the position of the Fermi level is shown to shift toward the lower energy side by the substitution of Al atoms. The anomalous magnetic properties observed in the pseudobinary compound Y(M,Al) 2 are discussed on the basis of these calculated electronic structures.