Zhurnal Radioelektroniki - Journal of Radio Electronics. eISSN 1684-1719. 2022. 11
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DOI: https://doi.org/10.30898/1684-1719.2022.11.6


 

Electronic structure and interatomic exchange interactions

in LaFe13-xSix alloys

 

A.V. Golovchan 1,2, A.P. Kamantsev 2, V.G. Shavrov 2, O.E. Kovalev 1,2, A.P. Sivachenko 1,2

 

1 Galkin Donetsk Institute for Physics and Engineering

283114, Russia, Donetsk, R. Luxembourg str., 72

2 Kotelnikov Institute of Radioengineering and Electronics of RAS

125009, Russia, Moscow, Mokhovaya str., 11/7

 

The paper was received November 26, 2022.

 

Abstract. In the present work, an ab initio calculation of the electronic structure and interatomic exchange integrals of the LaFe13-xSix system, which has a giant magnetocaloric effect, has been carried out. On the basis of the obtained interatomic exchange integrals in the framework of the classical Heisenberg model, the Monte Carlo method is used to estimate the temperature dependence of the magnetization. It has been found that the standard structural model of the studied alloys, which assumes the distribution of Si atoms only over the vertices of a regular icosahedron (sites of the FeII type), gives Curie temperatures that are 2–3 times higher than the experimental ones. The transition of some Si atoms to the center of the icosahedron (FeI positions) brings the theoretical Curie temperature closer to the experimental one.

Key words: magnetocaloric effect, electronic structure, interatomic exchange integrals.

Financing: Support by RSF (grant № 22-29-01201) is acknowledged.

Corresponding author: Golovchan Aleksay Vitalievich, golovchan1@yandex.ru

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For citation:

Golovchan A.V., Kamantsev A.P., Shavrov V.G., Kovalev O.E., Sivachenko A.P. Electronic structure and interatomic exchange interactions in LaFe13-xSix alloys. Zhurnal radioelektroniki [Journal of Radio Electronics] [online]. 2022. №11. https://doi.org/10.30898/1684-1719.2022.11.6 (In Russian)