Regensburg 2016 – wissenschaftliches Programm

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MA: Fachverband Magnetismus

MA 47: Multiferroics II (jointly with DF, KR, TT)

MA 47.6: Vortrag

Donnerstag, 10. März 2016, 16:30–16:45, H34

Structural and magnetic properties of orthorombic ErFeO₃ from first principles — •Dominik M. Juraschek and Nicola A. Spaldin — Materials Theory, ETH Zürich, Switzerland

We investigate the structural and magnetic properties of orthorhombic ErFeO₃ using density functional theory.

Rare-earth orthoferrites (RFeO₃) show complex coupled lattice and magnetic properties leading to interesting multifferoic, magnetoelectric and spin-dynamic behaviour.

We find that the PBEsol implementation of the generalized gradient approximation plus Hubbard U (GGA+U) method gives structural properties in good agreement with experiment. Using this approximation, we calculate the lattice dynamical properties, the magnetic ground state and the spin-phonon coupling. Our DFT calculations with erbium’s 4f electrons frozen in the pseudopotential cores reproduce the G_x-type antiferromagnetic ordering with weak ferromagnetic F_z canting that is observed experimentally at high temperatures. This lends support to the proposal that the observed spin reorientation transition at 100 K to a G_z ordering is mediately coupling to erbium’s 4f moments.