Volume 46, Number 6, June II 1999
|Page(s)||762 - 767|
|Section||Condensed matter: electronic structure, electrical, magneticand optical properties|
|Published online||01 September 2002|
Electronic structure and magnetic interactions in
Hahn-Meitner-Institut - Glienicker Straße 100,
D-14109 Berlin, Germany
2 Institut für Physik, Universität Augsburg, Universitätsstraße 1 D-86135 Augsburg, Germany
3 Physics Department, Polytechnic University 6 Metro-Tech Center, New York, N.Y. 11201, USA
Accepted: 1 April 1999
We present results of all-electron electronic structure calculations for the recently discovered d electron heavy fermion compound . The augmented spherical wave calculations are based on density functional theory within the local density approximation. The electronic properties near the Fermi energy originate almost exclusively from V 3d states, which fall into two equally occupied subbands: While -type metal-metal bonding leads to rather broad bands, a small -type p - d overlap causes a narrow peak at . Without the geometric frustration inherent in the crystal structure, spin-polarized calculations reveal an antiferromagnetic ground state and ferromagnetic order at slightly higher energy. Since direct d - d exchange interaction plays only a minor role, ordering of the localized vanadium moments can be attributed exclusively to a rather weak superexchange interaction. With the magnetic order suppressed by the geometric frustration, the remaining spin fluctuations suggest an explanation of the low-temperature behaviour of the specific heat.
PACS: 71.20.Be – Transition metals and alloys / 71.27.+a – Strongly correlated electron systems; heavy fermions / 75.20.Hr – Local moment in compounds and alloys; Kondo effect, valence fluctuations heavy fermions
© EDP Sciences, 1999
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