Electronic-structure calculations for amorphous and crystalline Gd33Fe67 alloys

Abstract

The spin-polarized electronic structures of Gd33Fe67 alloys were calculated self-consistently in both the amorphous phase and the crystalline Laves phase. The most localized linear-muffin-tin-orbital (LMTO) method together with the recursion method was employed in the amorphous phase, and the conventional LMTO method was employed in the crystalline phase. The density of states (DOS) obtained in the amorphous phase agrees well with experimental data from x-ray photoemission spectroscopy. Although there are some common features in the DOS s of the amorphous and crystalline phases, the projected DOSs are very different from each other, especially in Fe d states. This difference seems to originate from the difference in the local atomic structure between these two phases. The resultant magnetic moments in the amorphous phase are 2.0B at the Fe site and 7.20B at the Gd site, respectively. These values agree well with experimental data. © 1992 The American Physical Society.