Magnetism and Electronic Structure for (Sc_<1-x>Ti_x)Fe_2 with the Hexagonal Laves Phase (C14) Structure : Condensed Matter: Electronic Properties, etc.

概要

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The electronic structure of (Sc_<1-x>Ti_x)Fe_2 with the hexagonal Laves phase (C14) structure is calculated self-consistently by LMTO-ASA method and the fixed spin-moment procedure. Ferromagnetic solutions with high- and low-moments are obtained together with the antiferromagnetic one over a wide range of composition and volume. It is shown that the magnetic moment of Fe on the 2a site in TiFe_2 vanishes in the low-moment ferromagnetic state, just as in the antiferromagnetic state, and grows up nearly to the size in the high-moment ferromagnetic state with increasing Sc concentration. The energy difference between the two ferromagnetic states is small and depends sensitively on the change in volume and leads to a considerable magnetovolume effect. A metamagnetic transition from the antiferromagnetic state into the high-moment ferromagnetic state is expected at the critical magnetic field of 145T for TiFe_2. The composition dependence of the ferromagnetic moment for Ti_<1-y>Fe_<2+y> near the stoichiometric composition is discussed in the context of the high- and low-moment ferromagnetic states.
社団法人日本物理学会の論文
2000-05-15