Quantification of electronic and magnetoelastic mechanisms of first-order magnetic phase transitions from first principles: application to caloric effects in La(Fe Si )13

Autor: Eduardo Mendive Tapia, Christopher E Patrick, Tilmann Hickel, Jörg Neugebauer, Julie B Staunton
Jazyk: angličtina
Rok vydání: 2023
Předmět:
Zdroj: JPhys Energy, Vol 5, Iss 3, p 034004 (2023)
Druh dokumentu: article
ISSN: 2515-7655
DOI: 10.1088/2515-7655/acd027
Popis: $\mathrm{La}(\mathrm{Fe}_{x}\mathrm{Si}_{1-x})_{13}$ and derived quaternary compounds are well-known for their giant, tunable, magneto- and barocaloric responses around a first-order paramagnetic-ferromagnetic transition near room temperature with low hysteresis. Remarkably, such a transition shows a large spontaneous volume change together with itinerant electron metamagnetic features. While magnetovolume effects are well-established mechanisms driving first-order transitions, purely electronic sources have a long, subtle history and remain poorly understood. Here we apply a disordered local moment picture to quantify electronic and magnetoelastic effects at finite temperature in $\mathrm{La}(\mathrm{Fe}_{x}\mathrm{Si}_{1-x})_{13}$ from first-principles. We obtain results in very good agreement with experiment and demonstrate that the magnetoelastic coupling, rather than purely electronic mechanisms, drives the first-order character and causes at the same time a huge electronic entropy contribution to the caloric response.
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