The electronic structure of antiferromagnetic chromium

The author has used the local spin density formalism to perform self-consistent calculations of the electronic structure of chromium in the non-magnetic and commensurate antiferromagnetic phases, as a function of the lattice parameter. A change of a few per cent in the atomic radius brings the calculated ground state properties into agreement with experiment. The magnetisation is studied as function of volume in several models, and it is shown that a Stoner picture provides an extremely accurate description of the full calculation provided the sp-d hybridisation is taken into account. It is found that the calculated sublattice magnetisation is extremely sensitive to the exchange-correlation potential used and to the quality of the calculated state density.