Linearized augmented-plane-wave calculation of the electronic structure and total energy of tungsten

Local-density-functional calculations of the energy bands, equilibrium lattice constant, bulk modulus, and cohesive energy have been performed using a newly developed self-consistent full-potential linearized augmented-plane-wave (LAPW) program. Scalar-relativistic effects are included for the band states, and the core-level states are treated fully relativistically in a central-field approximation. Excellent agreement is obtained with the experimental lattice constant and bulk modulus. Generally good agreement is obtained with the scalar-relativistic pseudopotential results of Bylander and Kleinman. In this context, the impact of various approximations used in including the core states is assessed, and these findings are related to the frozen-core and pseudopotential approximations, especially with regard to the treatment of the somewhat overlapping 5p semicore states and their effect on ground-state properties. Comparison with the recent LAPW results of Jansen and Freeman yields remarkably consistent values of the total energy at the equilibrium volume and provides a strong check on the accuracy of these two independently developed bulk LAPW programs.