Antiferromagnetic ground state of bcc chromium

Abstract

First-principles total-energy calculations with the local spin-density approximation for a four-atom magnetic cell show that chromium is not antiferromagnetic (AF) at the calculated zero-pressure equilibrium volume, but is on the verge of a second-order transition to an AF state. An AF spin-density wave in a large magnetic cell of appropriate size could then induce the AF state by lowering the energies of states near the Fermi surface. Confirmation of this induced AF state comes from comparisons of the calculated nonmagnetic and AF bulk moduli, the smaller AF value being in much better agreement with experiment. © 1992 The American Physical Society.