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

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 the 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 decisive support from theoretical side is lacking so far, owning to the tricky handling of R 4f electrons. In this paper, we explored DyFeO3 as an example by means of comprehensive first principles calculations, and compared two different recipes, where the Dy 4f electrons are separately treated as core or valence states, respectively, in order to highlight what the role of Dy 4f electrons plays in, especially 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 Fe moments at low temperature. 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.