Ab initiocalculation of the properties of the Gd(0001) surface

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Abstract
A previous ab initio calculation of the Gd(0001) surface found that the surface plane relaxed outward by 6.3% and is antiferromagnetically oriented with respect to the bulk magnetization. Experiment shows it relaxes inward by 3.5% and is either ferromagnetic or canted with in-plane component ferromagnetic with respect to the bulk. After correcting errors inherent in the local-spin-density approximation for exchange and correlation we find that the surface is ferromagnetically oriented and that it relaxes inward by 3.38%.