Total-energy local-spin-density approach to structural and electronic properties of ferromagnetic iron

Abstract

Structural properties of bcc iron have been obtained from total-energy electronic-structure calculations performed as a function of lattice constant with the use of the full-potential linearized augmented-plane-wave method and the local-spin-density approximation. The calculated equilibrium lattice constant is 5.23 a.u. (3% less than the experimental value), the cohesive energy is 6.56 eV, and the bulk modulus is 2.4 Mbar. Electronic band structures, density of states, and the Fermi surface at the calculated equilibrium lattice constant are presented, and comparisons are made with other calculations and with de Haas–van Alphen data. These results show that the overall agreement with experiment for electronic and magnetic properties computed at the calculated equilibrium lattice constant is as good as that obtained for calculations at the experimental lattice constant. The self-consistent potential at the equilibrium lattice constant has also been used to compute unoccupied energy bands up to 70 eV above the Fermi level.