Band structure calculations in isoelectronic V3B compounds: BNi, Pd and Pt

In the isoelectronic compounds V3Ni, V3Pd and V3Pt the chemical bonding is ruled by the σσ-type interactions of the V d-orbitals. It is observed that there is a tendency to form degenerate bands at the XX and MM points in the irreducible part of the Brillouin zone. An estimation of the electron–phonon coupling constant λλ yields 0.48 for V3Ni, 0.42 for V3Pd and 0.76 for V3Pt. From Ni to Pt the unsystematic behavior experimentally observed for the unit cell volume arises from a competition mechanism between strengthening of interactions of bonding states and increasing atomic volumes.