Regensburg 2016 – wissenschaftliches Programm
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TT: Fachverband Tiefe Temperaturen
TT 66: Magnetic Heusler Materials, Semimetals und Oxides
(Joint session of MA and TT organized by MA)
TT 66.5: Vortrag
Donnerstag, 10. März 2016, 10:30–10:45, H34
Magnetic properties of Fe doped spinel CoCr2O4 studied from first principles theory — •Biplab Sanyal, Shreemoyee Ganguly, and Raghuveer Chimata — Department of Physics and Astronomy, Uppsala University, Box-516, 75120 Uppsala, Sweden
We present a systematic study of the effects of Fe doping on the electronic and magnetic structures of spinel CoCr2O4 by ab initio density functional theory and Monte Carlo simulations. Our calculated magnetic structure for pristine CoCr2O4 correctly reproduces the experimental one with a q-vector of (0.67, 0.67,0.0). We show that the non-collinear spin structure with a non-zero q-vector in the spinel structure is driven towards collinearity by Fe doping by a complex interplay between interatomic exchange interactions. In the inverse spinel structure with 100 % Fe doping, a collinear antiferromagnetic order develops along with a half metallic electronic structure, which evolves due to the chemical disorder between Fe and Co in the B sites described by the coherent potential approximation. To the best of our knowledge, this is the first comprehensive theoretical study to understand the evolution of magnetic and electronic properties of multiferroic CoCr2O4 doped with Fe.