Metallic Transition in Lithium Hydride

Abstract

The dependence on lattice parameter, or pressure, of the energy gap between the last filled and first empty energy band in LiH is investigated. The crystalline potential is approximated by a Wigner-Seitz atomic-spheres potential, corrected to account for the effects of overlapping spheres, and the wave functions are expanded in symmetrized plane waves. In addition the effect of varying the relative size of the lithium and hydrogen ion spheres is considered. The energy levels at the top of the filled band and the bottom of the empty band are determined at several values of the lattice parameter, using 6, 7, 8, 9, and 10 symmetrized plane waves. The problem of convergence is examined.