Publications in Scientific Journals:
S. Khmelevskyi, P. Mohn:
"First-principles investigation of ferromagnetism and Invar effect in fcc Fe-Cu alloys";
Physical Review B,
The progress in the preparation of metastable Fe-Cu alloys has recently enabled the experimental determination
their magnetic and volume related properties over a wide range of alloy compositions. In this paper we
discuss the results of these experiments on the basis of our first-principles calculations. The origin of the Invar
effect in these alloys is found to be the same as in Fe-Pt and Fe-Pd and is connected to the weakening of the
Fe moment due to effects of thermally induced magnetic disorder. We also explain the behavior of the
ferromagnetic ordering temperature with concentration and the Invar effect in fcc Fe-Cu on the basis of an
analysis of the electronic structure. We find, in particular, that the effective magnetic interaction between Fe
moments shows a pronounced maximum at the composition Cu59Fe41, which is related to the peculiarities in
the electronic density of states.
DOI: 10.1103/PhysRevB.71.144423 PACS numberssd: 75.50.Bb, 65.40.De, 71.15.Mb, 75.80.1q
Online library catalogue of the TU Vienna:
Created from the Publication Database of the Vienna University of Technology.