Electronic Structure, Local Moments and Transport in Fe_2VAl

Details Electronic Structure, Local Moments and Transport in Fe_2VAl Electronic Structure, Local Moments and Transport in Fe_2VAl

1998-01-28

arxiv.org/abs/cond-mat/9801302v1

Phys. Rev. B.,1998, 57 , 14 352

Physics

Condensed Matter

Materials Science

16 pages, RevTeX, 5 figures

Scientific paper

10.1103/PhysRevB.57.14352

Local spin density approximation calculations are used to elucidate electronic and magnetic properties of Heusler structure Fe_2VAl. The compound is found to be a low carrier density semimetal. The Fermi surface has small hole pockets derived from a triply degenerate Fe derived state at Gamma compensated by an V derived electron pocket at the X point. The ideal compound is found to be stable against ferromagnetism. Fe impurities on V sites, however, behave as local moments. Because of the separation of the hole and electron pockets the RKKY interaction between such local moments should be rapidly oscillating on the scale of its decay, leading to the likelihood of spin-glass behavior for moderate concentrations of Fe on V sites. These features are discussed in relation to experimental observations of an unusual insulating state in this compound.

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