Does density-functional theory predict a spin-density-wave ground state for Cr?

Abstract

We present ab initio spin-density-functional investigations of static long-period spin-density waves (SDWs) in Cr. Calculations performed in the generalized-gradient approximation (GGA) and using both projector-augmented-wave and muffin-tin orbital techniques show that the overestimation of the strength of the antiferromagnetism suppresses the formation of an SDW. In the local density approximation we find that a static SDW is also higher in energy than a commensurate antiferromagnetic structure, but with an energy difference that tends towards zero as the lattice constant shrinks to its low-temperature limit. A possible scenario for the origin of the observed SDW state is developed.