Berlin 2012 – scientific programme
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O: Fachverband Oberflächenphysik
O 25: Focussed session: Frontiers of electronic structure theory: Strong correlations from first principles II (jointly with TT)
O 25.9: Talk
Tuesday, March 27, 2012, 12:45–13:00, HE 101
Crystalline and Magnetic Anisotropy of the 3d Transition-Metal Oxides — •Andreas Schrön1,3, Claudia Rödl1,2,3, and Friedhelm Bechstedt1,3 — 1Institut für Festkörpertheorie und -optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, 07743 Jena, Germany — 2Laboratoire des Solides Irradiés, Ecole Polytechnique, CNRS, CEA-DSM, 91128 Palaiseau, France — 3ETSF
The 3d transition-metal oxides (TMOs) are subject of debate since many decades due to their extraordinary properties, such as the formation of an antiferromagnetic ordering AFM2 below their Néel temperature. Many studies, both experimental and theoretical, focus only on the investigation of the crystalline anisotropy of MnO and NiO, which is solely driven by exchange striction along the unique symmetry axis in the [111] direction, while the magnetic anisotropy may be explained in terms of magnetic dipole interactions. In the TMOs FeO and CoO, however, orbital ordering and spin-orbit interaction play an additional, yet crucial role for both crystalline and magnetic anisotropy. Investigation of the latter materials is a demanding task both experimentally and theoretically.
We present our density-functional theory (DFT) study of the crystalline and magnetic anisotropy of the 3d TMOs. For the proper treatment of exchange and correlation (XC) we apply the generalized gradient approximation (GGA) to DFT within the parametrization of Perdew, Burke, and Ernzerhof (PBE). The on-site Coulomb interaction is corrected with an effective interaction U according to Dudarev’s approximation (GGA+U).