Role of Dy 4f electrons on magnetic coupling and reorientation in DyFeO3

Abstract

Abstract Spin reorientation transition is an ubiquitous phenomenon observed in magnetic rare earth orthferrites RFeO3, which has garnered significant attention in recent years due to its potential applications in spintronics or magnetoelectric devices. Although a plenty of experimental works suggest that the magnetic interaction between R3+ and Fe3+ spins is at the heart of the spin reorientation, but a direct and conclusive theoretical support has been lacking thus far, primarily due to the challenging nature of handling R 4f electrons. In this paper, we explored DyFeO3 as an example by means of comprehensive first principles calculations, and compared two different approaches, where the Dy 4f electrons were treated separately as core or valence states, aiming to elucidate the role of Dy 4f electrons, particularly in the context of the spin reorientation transition. The comparison provides a solid piece of evidence for the experimental argument that the Dy3+−Fe3+ magnetic interactions play a vital role in triggering spin reorientation of Fe3+ moments at low temperatures. The findings revealed here not only extend our understanding on the underlying mechanism for spin reorientation transition in RFeO3, but also highlight the importance of explicit description of R 4f electrons in rationally reproducing their structural, electronic and magnetic properties.