Covalent magnetism in the RFe 6Ge 6 series |
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Authors: | T. Mazet J. Tobola B. Malaman |
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Affiliation: | (1) Laboratoire de Chimie du Solide Minéral, Université Henri Poincaré-Nancy I, BP 239, 54506 Vandoeuvre-les-Nancy Cedex, France, FR;(2) Faculty of Physics and Nuclear Techniques, University of Mining and Metallurgy, Al. Mickiewicza 30, 30-059 Crakow, Poland, PL |
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Abstract: | The electronic structure of the RFe 6 Ge 6 compounds ( R = Sc, Lu, Ti, Zr, Hf and Nb) of HfFe 6 Ge 6 -type structure has been studied using the muffin-tin Korringa-Kohn-Rostoker method in a non-relativistic approach. The chemical bonding is analyzed based on the l-decomposed site projected densities of states. Spin-dependent changes in the R nd- Fe 3d covalent bond are shown to be responsible for the experimentally observed rise in the Fe moment and hyperfine field upon increasing the R valency. The limited quantitative agreement between theoretical and experimental values is interpreted as being due to a non-negligible orbital moment and to a significant asphericity in the spin density at the iron site. The theoretical results also forecast a strong increase of the Ge(2e) transferred hyperfine field with the R valency. Received 20 December 2002 Published online 4 June 2003 RID="a" ID="a"e-mail: Thomas.Mazet@lcsm.uhp-nancy.fr RID="b" ID="b"Associé au CNRS (UMR 7555) |
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Keywords: | PACS. 71.20.Lp Intermetallic compounds – 75.50.Ee Antiferromagnetics |
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