Total Energy Calculation for Spin-Density-Wave Chromium

Abstract

The total energy of the spin-density-wave state in chromium is calculated by means of the first-principles Korringa-Kohn-Rostoker Green function method within the framework of the local spin density functional formalism. The calculation for the case of the experimental lattice constant shows that the total energy per atom becomes the lowest at a wave vector close to the observed ordering wave vector of spin-density-wave chromium. The calculation with varying the lattice constant shows that the total energy of the spin-density-wave states does not become minimum against the change of the lattice constant, and it may be concluded that the theoretical ground state at the total energy minimum for chromium is a nonmagnetic state, though on the verge of a transition to a spin-density-wave state. The effect of the periodic lattice distortion due to the charge density wave, which usually accompanies the spin density wave, on the total energy is further investigated.