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
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.