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Local density functional calculations of the electronic structures of the intermetallic systems U2Fe2Sn and UFe2Ge2

✍ Scribed by S. F. Matar; V. Eyert; B. Chevalier; J. Etourneau

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
156 KB
Volume
61
Category
Article
ISSN
0020-7608

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✦ Synopsis

The electronic structures of U Fe Sn and UFe Ge are self-consistently calculated within 2 2 2 2 Ž . the local density functional theory using the augmented spherical wave ASW method. Calculations are scalar relativistic. The experimentally observed Pauli paramagnetic behavior of the two systems is accounted for and the influence of hybridization between the different l-states on the chemical bonding is discussed from the site-projected Ž . densities of sates DOS as well as from the modulation of the DOS by the sign and magnitude of the overlap integral, i.e., with the so-called COOP. From this, we propose a mechanism for the evolution of bonding within the series to which the two compounds belong.

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