Electronic structure and magnetism in VPd3 and FePd3

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Abstract
The electronic structure of VPd3 and FePd3 is studied in the paramagnetic state using the method of orthogonalized linear combination of atomic orbitals. The Stoner criterion as generalized by Jarlborg and Freeman for compounds is employed to investigate the magnetic instability. For VPd3, the calculated density of states does not have any large peak near the Fermi level and does not satisfy the Stoner criterion for ferromagnetism; this is in agreement with the magnetic susceptibility data of Burmester and Sellmyer down to 1.6 K. The spin‐polarized calculations of Williams et al. for the cubic phase of VPd3 predict a magnetic state. In the case of FePd3, our calculations give a large sharp peak at the Fermi level which is primarily due to Fe d orbitals. Our results are similar to those of Switendick and are in agreement with the observed ferromagnetism.