ELECTRONIC-STRUCTURE, LOCAL MOMENTS, AND TRANSPORT IN FE2VAL

Local spin density approximation calculations are used to elucidate el ectronic and magnetic properties of the Heusler structure Fe(2)VA1. Th e compound is found to be a low carrier density semimetal. The Fermi s urface has small hole pockets derived from a triply degenerate Fe deri ved state at Gamma compensated by a V derived electron pocket at the X point. The ideal compound is found to be stable against ferromagnetis m. Fe impurities on V sites, however, behave as local moments. Because of the separation of the hole and electron pockets the Ruderman-Kitte l-Kasuya-Yosida interaction between such local moments should be rapid ly oscillating on the scale of its decay, leading to the likelihood of spin-glass behavior for moderate concentrations of Fe on V sites. The se features are discussed in relation to experimental observations of an unusual insulating state in this compound.