Structural energy-volume relations in first-row transition metals

Abstract

The total energy of the 3d transition metals is calculated as a function of volume in each of six different crystal structures. The calculations employ the local-density-functional scheme and the full-potential linear muffin-tin orbitals method. Both self-consistent and non-self-consistent Harris-Foulkes calculations are shown and the connection is made between these and simpler tight-binding and classical models of interatomic forces. The energy-volume relations may serve as a database in the construction of such empirical schemes.