We have used a self-consistent pseudopotential method to calculate the equilibrium ground-
state properties of the transition metals Mo and Nb. From our calculations we obtain …

The density-functional formulation of the generalized pseudopotential theory (GPT) set forth
in paper I of this set is recast in an optimum representation and more widely applied to …

We use first-principles techniques to reexamine the suggestion that transitions seen in high-
P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp …

We present a comparison between the local-spin-density approximation and the
generalized gradient approximation for the calculation of cohesive and electronic properties …

The vibrational frequencies of selected normal modes can be obtained entirely from first
principles with use of frozen phonon calculations which involve the precise evaluation of …

An analytic interatomic pair potential for simple metals is derived from first principles using
second order pseudopotential theory. Its transparent analytic form allows for a direct …

An approximate calculation of the total energy of a transition metal as a function of volume
and ionic configuration at constant volume obtained by extending the nearly-free-electron …

A recent tight-binding scheme provides a method for extending the results of first-principles
calculations to regimes involving 10 2-10 3 atoms in a unit cell. The method uses an analytic …

The first-principles, density-functional version of the generalized pseudopotential theory
(GPT) developed in papers I and II of this series [Phys. Rev. B 16, 2537 (1977); 26, 1754 …

Monovacancies for seven bcc d-transition metals V, Cr, Fe, Nb, Mo, Ta, and W have been
studied in detail from first-principles calculations. A full-potential, linear muffin-tin-orbital (FP …