Abstract
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 145 T for TiFe 2 . The composition dependence of the ferromagnetic moment for Ti 1- y Fe 2+ y near the stoichiometr...
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