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http://dx.doi.org/10.4283/JKMS.2011.21.1.001

The Magnetic Structure and Magnetic Anisotropy Energy Calculations for Transition Metal Mono-oxide Clusters  

Park, Key-Taeck (Department of Nanoelectrophysics, Kookmin University)
Abstract
We have studied magnetic structure and magnetic anisotropy energy of cubic transition metal mono-oxide cluster FeO and MnO using OpenMX method based on density functional method. The calculation results show that the antiferromagnetic spin arrangement has the lowest energy for FeO and MnO due to the superexchange interactions. The magnetic anisotropy is only found for antiferromagnetically ordered FeO cluster, since occupied electron of 3d down-spin level induces the spin-orbit couplings with <111> directed angular momentum.
Keywords
magnetic anisotropy; first principles calculation;
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