Ab initio calculation of the magnetism in GdFe 12

Abstract

Electronic structure calculations by means of the LMTO-ASA method have been performed for the hypothetical rare earth-transition metal compound GdFe 12 with the ThMn 12 structure. The R-4f magnetic moments were obtained from the standard Russel-Saunders scheme but the radial 4f spin density was otherwise part of the self-consistent band calculation. The influence of localized 4f magnetism upon the conduction band magnetism is found to give noticeable changes in the local moments of the iron. The presence of the 4f spin moment is found to induce a redistribution of the conduction electron spin moment between the rare earth and iron sites while the total conduction moment remains practically constant.