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arXiv · 2209.14962

Site-specific atomic substitution in a giant magnetocaloric Fe$_2$P-type system

Sagar Ghorai·Johan Cedervall·Rebecca Clulow·Shuo Huang·Tore Ericsson·Lennart Häggström·Vitalii Shtender·Erna K. Delczeg-Czirjak·Levente Vitos·Olle Eriksson·Martin Sahlberg·Peter Svedlindh
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Abstract

Giant magnetocaloric (GMC) materials constitute a requirement for near room temperature magnetic refrigeration. (Fe,Mn)$_2$(P,Si) is a GMC compound with strong magnetoelastic coupling. The main hindrance towards application of this material is a comparably large temperature hysteresis, which can be reduced by metal site substitution with a nonmagnetic element. However, the (Fe,Mn)$_2$(P,Si) compound has two equally populated metal sites, the tetrahedrally coordinated $3f$ and the pyramidally coordinated $3g$ sites. The magnetic and magnetocaloric properties of such compounds are highly sensitive to the site specific occupancy of the magnetic atoms. Here we have attempted to study separately the effect of $3f$ and $3g$ site substitution with equal amounts of vanadium. Using formation energy calculations, the site preference of vanadium and its influence on the magnetic phase formation are described. A large difference in the isothermal entropy change (as high as 44\%) with substitution in the $3f$ and $3g$ sites is observed. The role of the lattice parameter change with temperature and the strength of the magnetoelastic coupling on the magnetic properties are highlighted.

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Sagar Ghorai, Johan Cedervall, Rebecca Clulow, Shuo Huang, Tore Ericsson, Lennart Häggström, Vitalii Shtender, Erna K. Delczeg-Czirjak, Levente Vitos, Olle Eriksson, Martin Sahlberg, Peter Svedlindh. 2022-09-29. Site-specific atomic substitution in a giant magnetocaloric Fe$_2$P-type system. https://doi.org/10.1103/physrevb.107.104409

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