Publications in Scientific Journals:

S. Khmelevskyi, A.V. Ruban, Y. Kakehashi, P. Mohn, B. Johansson:
"Ab initio investigation of the Invar anomaly in ordered fcc Fe-Pt alloys";
Physical Review B, 72 (2005), 064510-1 - 064510-6.

English abstract:
The magnetovolume anomaly in ordered fcc Fe-Pt Invar alloys is studied by ab inito Korringa-Kohn-
Rostoker atomic-sphere approximation technique in the framework of density-functional theory. The paramagnetic
state above the magnetic ordering transition temperature is treated using the disordered local moment
DLM approach. We show that the DLM approach is able to describe and explain the Invar anomaly in
ordered Fe-rich Fe-Pt alloys similarly to our previous work for the disordered modification. In particular, our
calculations predict the weakening of the Invar anomaly in chemically ordered compositions as compared to
the disordered case as well as a decreasing magnetovolume anomaly with increasing Pt concentrations for both
ordered and disordered cases in full agreement with experimental observations. The detailed study of the Fe3Pt
compound with varying chemical long-range order has revealed a continuously decreasing spontaneous volume
magnetostriction with increasing degree of order. This can be understood from the corresponding band structure
of random and ordered alloys.
DOI: 10.1103/PhysRevB.72.064510 PACS number s : 75.50.Bb, 75.80. q, 65.40.De, 71.15.Ap

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