Self-Consistent Energy Band Calculations for Chromium. I. Charge and Spin Densities

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Abstract
Electronic energy bands corresponding to the 3d and 4s states of nonmagnetic, bcc chromium were calculated using the augmented‐plane‐wave method. A charge density corresponding to the occupied states plus the atomic core was used to construct a new crystal potential. This procedure was repeated until the charge density was self‐consistent. The self‐consistent charge density is compared with the atomic density and with the initially assumed crystal density. A direct application of Slater's superlattice model of an antiferromagnetic band structure was made for chromium assuming spin‐up localization on the cube corners and spin‐down localization in the body‐centered position. The same procedure for self‐consistency is yielding a large net spin per site of greater than three Bohr magnetons of d‐like character and less than 0.05 magnetons of the same sign for the conduction electrons. The spin densities for this situation are given along with a discussion of the approximations leading to this physically incorrect result.

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