Electronic structure and magnetism in transition metal compounds: VNi3, MnPd3 and MoPd3

The electronic structures of VNi₃, MnPd₃ and MoPd₃ are studied in the paramagnetic phase using the method of orthogonalized linear combination of atomic orbitals. The Stoner criterion is applied to predict magnetic ordering in these compounds. VNi₃ has a very low density of states at the Fermi level and therefore does not satisfy the Stoner criterion for magnetic ordering. This is in agreement with the magnetic susceptibility data. Magnetic ordering predicted for MnPd₃ is in agreement with the observed antiferromagnetic phase transition in this compound. The Stoner criterion is not satisfied for MoPd₃ and no experimental data are available for the ordered phase.