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arXiv · 2608.11589

Magnetoelastic coupling descriptor for high-throughput ab initio search of magnetocaloric materials

Debajit Chakraborty·Kirill D. Belashchenko·Aleksander L. Wysocki
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Abstract

We use Landau theory of phase transitions to design a magnetoelastic coupling descriptor that can identify magnetic materials on the brink of a first-order transition, where a strong magnetocaloric effect (MCE) can arise. The descriptor can be computed from electronic structure calculations and requires structural optimization in the paramagnetic state, which we model using special quasi-random collinear spin configurations. We first evaluate the descriptor for a set of known magnetocaloric materials and identify compounds in which the MCE is driven by magnetoelastic coupling. We then apply the descriptor in a high-throughput \emph{ab initio} screening of magnetic L1$_2$ compounds. This search identifies the L1$_2$ cubic phases of Mn$_3$Ge and Mn$_3$Sb as materials with strong magnetoelastic coupling and potential for a large magnetocaloric response.

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Debajit Chakraborty, Kirill D. Belashchenko, Aleksander L. Wysocki. 2026-08-12. Magnetoelastic coupling descriptor for high-throughput ab initio search of magnetocaloric materials. https://arxiv.org/abs/2608.11589

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