Issue |
Europhys. Lett.
Volume 46, Number 6, June II 1999
|
|
---|---|---|
Page(s) | 762 - 767 | |
Section | Condensed matter: electronic structure, electrical, magneticand optical properties | |
DOI | https://doi.org/10.1209/epl/i1999-00330-9 | |
Published online | 01 September 2002 |
Electronic structure and magnetic interactions in
1
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
Received:
29
October
1998
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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