Calculation of the magnetization and total energy of vanadium as a function of lattice parameter

Self-consistent spin-polarized APW calculations have been performed to determine the energy band structure of metallic vanadium in an assumed ferromagnetic b.c.c. structure as a function of lattice parameter. The statistical exchange (‘Xα’) and muffin-tin approximations were used. At each lattice parameter for which a calculation was performed, the Xα cohesive energy, the pressure, and the magnetization were calculated. The calculated cohesive energy and pressure agree fairly well with experiment. The calculations also correctly predict the absence of a magnetic moment for vanadium at its equilibrium lattice constant. However, a nonmagnetic-to-magnetic transition is found to occur abruptly at a lattice constant which is about a factor of 1·25 larger than the equilibrium value, and which is in good qualitative agreement with the appearance of a local magnetic moment in certain vanadium alloys.