Structurally driven metamagnetism in MnP and related Pnma compounds

TL;DR

This study uses Density Functional Theory to identify structural factors, especially Mn-Mn distances, that influence metamagnetism in MnP and similar compounds, enabling the prediction of new materials with desirable magnetic properties.

Contribution

It introduces a structural approach focusing on Mn-Mn distances to predict metamagnetism, linking theory with experimental data for MnP-related compounds.

Findings

Mn-Mn separation determines magnetic order transition

Good correlation between calculations and experimental data

Potential to discover new Mn-based alloys with metamagnetic properties

Abstract

We investigate the structural conditions for metamagnetism in MnP and related materials using Density Functional Theory. A magnetic stability plot is constructed taking into account the two shortest Mn-Mn distances. We find that a particular Mn-Mn separation plays the dominant role in determining the change from antiferromagnetic to ferromagnetic order in such systems. We establish a good correlation between our calculations and structural and magnetic data from the literature. Based on our approach it should be possible to find new Mn-containing alloys that possess field-induced metamagnetism and associated magnetocaloric effects.