First-principles calculations of the local magnetic properties of face-centred cubic disordered Fe-Pd alloys
Cai-Jian Wang; Luo He-Lie; Zeng Zhi; Zheng-Qing-Qi; Cai-Jian Wang; State Key Lab. of Magnetism, Acad. Sinica, Beijing, China; Luo He-Lie; State Key Lab. of Magnetism, Acad. Sinica, Beijing, China; Zeng Zhi; State Key Lab. of Magnetism, Acad. Sinica, Beijing, China; Zheng-Qing-Qi; State Key Lab. of Magnetism, Acad. Sinica, Beijing, China
Журнал:
Journal of Physics: Condensed Matter
Дата:
1993-07-26
Аннотация:
Self-consistent field electronic structure calculations were performed for embedded clusters representing FCC disordered Fe-Pd alloys. The discrete variational method was employed in the framework of local-spin-density theory. The hyperfine magnetic fields and the magnetic moments on several distinct Fe sites and Pd sites in the Fe-Pd alloys were derived from the calculations. The results for magnetic moments show that the Fe-Pd alloys are strong ferromagnets and that the Fe magnetic moment is almost independent of the number of Pd nearest neighbours, slightly increasing with increasing number of Pd nearest neighbours, while Pd atoms are strongly polarized. When a Pd atom is surrounded by six Fe and six Pd nearest neighbours, it has a maximum induced magnetic moment. The changes in hyperfine fields due to the variation in the number of Pd nearest neighbours are in good agreement with experiment.
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