High-Throughput Studies of Novel Magnetic Materials in Borides

TL;DR

This study introduces a high-throughput computational workflow to discover and analyze novel magnetic borides, revealing three new families with quantum magnetism, altermagnetism, and potential for magnetocaloric applications.

Contribution

The paper presents a new high-throughput method combining first-principles calculations and materials prediction to identify novel magnetic borides with unconventional magnetic properties.

Findings

Discovered three novel magnetic boride families.

Identified borides exhibiting quantum magnetism and altermagnetism.

Predicted magnetic laminate transition metal borides for magnetocaloric applications.

Abstract

Borides are a versatile material family with various properties for valuable applications. Conventional magnetism, such as ferromagnetism and antiferromagnetism in borides, have been extensively studied. However, research on unconventional magnetism in borides where quantum effects are dominant is scarce. Here, we implement a high-throughput workflow combining first-principles calculations, materials prediction, and magnetic properties calculations to discover novel magnetism and magnetic materials in borides. Successfully applying the workflow, we report three families of novel magnetic borides, including two families of borides exhibiting quantum magnetism. One is a family of dimerized quantum magnets among YCrB$_4$-type borides, which provides a rare platform for studying the spin-gap quantum critical point. The other is a family of altermagnets among FeMo$_2$B$_2$-type borides, extending the magnetic orderings exhibited by borides beyond conventional ferromagnetism and antiferromagnetism. We also predict a family of magnetic laminate transition metal borides, known as the MAB phases, in the AlFe$_2$B$_2$-type family, which provide pure-phase or alloying candidates for studying magnetocaloric materials and the associated magnetic transitions. The workflow is expected to be used in further studies of novel magnetism and magnetic materials.