Importance of the indirect exchange interaction $via$ $s$-states in altermagnetic HgMnO$_3$

TL;DR

This study uses ab initio calculations to reveal that the weak antiferromagnetic exchange in HgMnO$_3$ is primarily due to indirect ferromagnetic exchange via Hg 6s states, influencing its altermagnetic properties.

Contribution

It uncovers the physical mechanism behind the anomalous suppression of exchange interaction in HgMnO$_3$, highlighting the role of Hg 6s states in its magnetic behavior.

Findings

Weak exchange interaction is due to indirect ferromagnetic exchange via Hg 6s states.

HgMnO$_3$ exhibits altermagnetic properties confirmed by DFT calculations.

The mechanism may apply to other transition metal compounds with similar electronic structures.

Abstract

The electronic and magnetic properties of recently synthesized new perovskite phase of HgMnO$_3$ are studied. By means of $ab$ $initio$ DFT calculations this material was shown to be altermagnetic. We discuss features of its electronic structure and unveil the physical mechanism of anomalous suppression of antiferromagnetic exchange interaction in this material. While it is tempting to ascribe unexpectedly weak exchange interaction between nearest neighbors to crystal structure distortions, this is the indirect ferromagnetic exchange via Hg $6s$ states, which strongly affects the magnetic properties. This effect can be important not only for HgMnO$_3$, but also for many other transition metal compounds having empty $s$ states, placed not far above the Fermi level.