Two Microscopic Mechanisms of Piezomagnetism in CoF${}_2$ from First-Principles Calculations

Abstract

Rutile-structured CoF${}_2$ has long been recognized as a prototypical piezomagnetic material. Recently, it has attracted renewed interest as an altermagnet, exhibiting spin-split electronic bands even in the absence of spin-orbit coupling. Although the piezomagnetic response of CoF${}_2$ has been extensively discussed from the viewpoint of magnetic symmetry, its microscopic origin has remained elusive. First-principles calculations reveal two distinct microscopic mechanisms of piezomagnetism in CoF${}_2$. Under $xy$ shear strain, the local volumes of the CoF${}_6$ octahedra surrounding the two Co sites become different, leading to unequal magnetic moments on the two sublattices and hence a net magnetization. In contrast, under $yz$ shear strain, the piezomagnetic response originates from spin canting induced by the Dzyaloshinskii--Moriya interaction through spin-orbit coupling. The presence of two distinct microscopic mechanisms may be a general feature of piezomagnetic antiferromagnets.