Linear augmented-plane-wave calculation of the structural properties of bulk Cr, Mo, and W.
01 January 1986
A scalar-relativistic procedure for calculating the valence- electron contribution to the total energy of bulk and thin- film solids has been developed and applied to the fcc and bcc phases of the group-VIB transition elements Cr, Mo, and W. This approach, which is based on the linear augmented-plane- wave method and local-density-functional theory, contains no shape approximations for either the charge density or potential. The formulation adopts a rigid-core approximation and incorporates an exact treatment of the core-charge tails that extend beyond the muffin-tin spheres. The application of this procedure to bcc Cr, Mo, and W yields calculated lattice parameters and bulk moduli that are good (Cr) to excellent (Mo and W) agreement with experiment.