Fermi surface nesting and pre-martensitic softening in V and Nb at high pressures

First-principles total-energy calculations were performed for the trigonal shear elastic constant (C44) of body-centred cubic (bcc) V and Nb. A mechanical instability in C44 is found for V at pressures of ~2 Mbar which also shows a softening in Nb at pressures of ~0.5 Mbar. We argue that the pressure-induced shear instability (softening) of V (Nb) is due to the intra-band nesting of the Fermi surface.