Abstract
Here we perform abinitio study of Curie temperature TC under hydrostatic pressure for intermetallic compound GdFe2. To calculate TC for GdFe2 we applied mean-field solution of the Heisenberg model for several magnetic sublattices with DFT/LDA calculated values of necessary exchange interaction integrals and local magnetic moments. To compare with available experimental data pressure values were taken from zero up to about 70 Kbar. It corresponds to 2% compression of the volume of the unit cell. In agreement with experimental data TC grows under pressure. It was shown that Fe ions magnetic sublattice alone provides only about 75% of the experimental Curie temperature TCexp. Gd sublattice is found to give very weak contribution to the TCexp. Here we show that the missing 25 % of TCexp comes from Fe-Gd exchange pairs.
Highlights
Intermetallic compounds of rare-earth elements with transition metals are extremely diverse in their magnetic properties and promising for practical applications [1, 2]
Ferrimagnetic compounds of gadolinium with iron are of considerable interest, since strong exchange interactions in the iron atom subsystem provide relatively high Curie temperatures TC, and the large magnetic moments of gadolinium atoms in some cases give a large magnetic moment per intermetallic formula unit
The required values of Heisenberg exchange interaction integrals and local magnetic moments were calculated based on DFT/LDA results
Summary
Intermetallic compounds of rare-earth elements with transition metals are extremely diverse in their magnetic properties and promising for practical applications [1, 2]. Ferrimagnetic compounds of gadolinium with iron are of considerable interest, since strong exchange interactions in the iron atom subsystem provide relatively high Curie temperatures TC, and the large magnetic moments of gadolinium atoms in some cases give a large magnetic moment per intermetallic formula unit. The magnitude of the magnetic moments and exchange interactions in the iron sublattice in Gd2Fe17 for the two crystallographic phases were calculated both at zero pressure P = 0 [3] and at finite hydrostatic pressure [4].
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