| Issue |
Europhys. Lett.
Volume 67, Number 5, September 2004
|
|
|---|---|---|
| Page(s) | 807 - 813 | |
| Section | Condensed matter: structure, mechanical and thermal properties | |
| DOI | https://doi.org/10.1209/epl/i2004-10119-4 | |
| Published online | 01 August 2004 | |
A new polymorphic material? Structural degeneracy of 
1
Institut für Physikalische Chemie, Universität Wien - Liechtensteinstrasse 22A A-1090, Vienna, Austria
2
School of Materials and Metallurgy, Northeastern University Shenyang 110004, PRC
3
Materials Design s.a.r.l. - 44 av. F.-A. Bartholdi, F-7200 Le Mans, France
4
Institut für Materialphysik, Universität Wien - Sensengasse 8 A-1090, Vienna, Austria
Corresponding author: raimund.podloucky@univie.ac.at
Received:
26
March
2004
Accepted:
21
June
2004
Based on density-functional calculations, we propose that
is a polymorphic material. We predict that at low
temperatures the cubic 
, and the hexagonal 
and 
structures of the Laves phase compound
are nearly equally stable within
0.3
or 30
. This degeneracy occurs when the
atoms magnetize spontaneously in a ferromagnetic
arrangement forming the states of lowest energy. From the
temperature-dependent free energies at 
we
predict a transition from the most stable to the
structure, which is the experimentally observed
structure at elevated temperatures.
PACS: 61.50.Lt – Crystal binding; cohesive energy / 71.15.Nc – Total energy and cohesive energy calculations / 75.50.-y – Studies of specific magnetic materials
© EDP Sciences, 2004
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