Electronic structure and spin magnetic moments in the DyCo5-xAlx system

• Published in: Journal of magnetism and magnetic materials Vol. 284; pp. 312 - 320
• Main Authors: MILETIC, G. I, BLAZINA, Z
• Format: Journal Article
• Language: English
• Published: Amsterdam Elsevier Science 01.12.2004
• Subjects: Condensed matter: electronic structure, electrical, magnetic, and optical properties; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Other metals and alloys; Physics; Energy levels; Intermetallic compounds; Ternary alloys; Magnetic moments; 75.20.Hr; Electronic density of states; Energy level population; Electronic structure; Aluminium alloys; Tight binding approximation; Dysprosium alloys; Rare earth alloys; Chemical composition; Charge transfer; Cobalt alloys; 71.20.Be Electronic structure; Transition element alloys; LMTO method
• ISSN: 0304-8853
• DOI: 10.1016/j.jmmm.2004.06.053

The influence of Co - > Al substitution on the electronic structure of selected compounds of the DyCo5-xAlx sysi (x = 0, 0.33, 0.5, 1.0) is reported and discussed. Calculations were performed using the tight-binding version of linear muffin-tin orbital method. It was found that the Co- > Al substitution results in reduction of Co magn moments what is in agreement with experimental data. Reduction of Co magnetic moments is discussed in term: populations of particular orbitals and partial densities of states obtained in nonmagnetic calculations. It was also foi that the charge transfer from Al to Co is to small to give a satisfactory explanation for the observed reduction of magnetic moments. However, it was found that this reduction results from the broadening of empty Co 3d-sty towards higher energies as a consequence of covalent Co-3d-Al-p interaction.