Electronic structure, cohesive properties and phase stability in Ni3V, Pd3V, and Pt3V compounds

The electronic structure and the cohesive properties of Ni3V, Pd3V and Pt3V compounds are studied by using first-principles calculations based on the linear-muffin-tin-orbital method. The relative structural stability of the three compounds among the three different (L1(2)-, D0(22)-, D0(23)-type) structures is studied, bringing to light the effects of the shape approximation to the potential or of the self-consistency. Our calculations are also used to study the stability of the L1(2)- and D0(22)-type structures as a function of the number of valence electrons per atom. We finally discuss our results in connection with data deduced from in situ neutron scattering experiments. (C) 1998 Elsevier Science S.A.