PSEUDOPOTENTIAL STUDY OF THE MAGNETIC AND METAL-INSULATOR TRANSITIONS IN METALLIC LITHIUM

Abstract

The magnetic and metal-insulator transitions in metallic lithium are studied using the norm-conserving pseudopotentials with a partial-core correction and the local-spin-density (LSD) approximation. We examine the ferromagnetic phase of bcc lithium in detail as a function of atomic volume and magnetic moment using the fixed-spin-moment method. We find a ferromagnetic transition at r(s) = 6.45 a.u. and a metal-insulator transition at r(s) = 6.85 a.u. The critical volumes for the ferromagnetic instability, full-spin polarization, and metal-insulator transition, however, turn out to be very sensitive to the particular choice of the LSD exchange-correlation energy functional.