Local density functional calculations of the electronic structures of the intermetallic systems U{sub 2}Fe{sub 2}Sn and UFe{sub 2}Ge{sub 2}
- CNRS, Pessac (France)
- Hahn-Meitner Institut, Berlin (Germany)
The electronic structures of U{sub 2}Fe{sub 2}Sn and UFe{sub 2}Ge{sub 2} are self-consistently calculated within 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 densities of states (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. 12 refs., 3 figs.
- OSTI ID:
- 530819
- Report Number(s):
- CONF-9508188-; ISSN 0020-7608; TRN: 97:002551-0003
- Journal Information:
- International Journal of Quantum Chemistry, Vol. 61, Issue 4; Conference: 6. international conference on the applications of density functional theory in chemistry and physics, Paris (France), 29 Aug - 1 Sep 1995; Other Information: PBD: 5 Feb 1997
- Country of Publication:
- United States
- Language:
- English
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