Theory Department
Max Planck Institute of Microstructure Physics
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Maznichenko, I. V., Ostanin, S. A., Ernst, A., Mertig, I.

First-principles study of manganese-stabilized hafnia
Journal of Magnetism and Magnetic Materials 321, (7),pp 913-916 (2009)
We present a first-principles study of the electronic and magnetic properties of cubic hafnium dioxide stabilized by Mn. We find this material to be ferromagnetic and half-metallic, with the Mn-impurity electronic states laying in the band gap of hafnia for a wide range of manganese concentration. Our ab initio calculations, within the local spin-density approximation, demonstrate that Mn-doped hafnia may be ferromagnetic at 700 K while its high- TC-ferromagnetism is robust to the oxygen vacancy defects and to how the Mn impurities are distributed over the cation sublattice.

TH-2009-06