Local-density description of antiferromagnetic Cr

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Abstract
Self-consistent local-spin-density-approximation (LSDA) –based calculations of magnetic and structural properties of bcc Cr are reported. Relatively poor agreement with experimental data is obtained. Either the calculated structural properties are significantly different from experiment or the magnetic moments are incorrect. Calculations using the von Barth–Hedin and Vosko exchange-correlation potentials yield magnetic moments in reasonable agreement with experiment but with poor structural properties. On the other hand, calculations performed using an Xα potential yield better agreement with experimental structural data but with very poor magnetic moments. It is concluded that the LSDA provides an inadequate description of Cr.