Unravelling the role of Sm 4f electrons in the magnetism of SmFeO$_3$

TL;DR

This study uses first-principles calculations to clarify how Sm 4f electrons influence the complex magnetic behavior and phase transitions in SmFeO$_3$, highlighting the role of spin-phonon coupling and anisotropic interactions.

Contribution

It provides a detailed theoretical analysis of Sm 4f electrons' impact on magnetism and phase transitions in SmFeO$_3$, incorporating non-collinear magnetism and spin-orbit coupling.

Findings

Sm 4f electrons induce large magnetocrystalline anisotropy.

Frustrated and anisotropic Sm interactions are identified.

Spin-phonon coupling is significant in the lattice anomalies.

Abstract

Magnetic rare-earth orthoferrites $R$FeO$_3$ host a variety of functional properties from multiferroicity and strong magnetostriction, to spin-reorientation transitions and ultrafast light-driven manipulation of magnetism, which can be exploited in spintronics and next-generation devices. Among these systems, SmFeO$_3$ is attracting a particular interest for its rich phase diagram and the high temperature Fe-spin magnetic transitions, which combines with a very low temperature and as yet unclear Sm-spin ordering. Various experiments suggest that the interaction between the Sm and Fe magnetic moments (further supported by the magnetic anisotropy), is at the origin of the complex cascade of transitions, but a conclusive and clear picture has not yet been reached. In this work, by means of comprehensive first-principles calculations, we unravel the role of the magnetic Sm ions in the Fe-spin reorientation transition and in the detected anomalies in the lattice vibrational spectrum, which are a signature of a relevant spin-phonon coupling. By including both Sm-$f$ electrons and non-collinear magnetism, we find frustrated and anisotropic Sm interactions, and a large magnetocrystalline anisotropy mediated by the SOC of the Sm-$4f$ electrons, which drive the complex magnetic properties and phase diagram of SmFeO$_3$.