Abstract
We have carried out the ab initio density functional theory calculations to study the electronic structure and magnetic properties of three dimensional antiferromagnetic system Cu3TeO6. The hopping interactions between various Cu2+ ions are calculated here. We find there are twelve important hopping interactions present in the system. The exchange paths are visualized by Wannier function plotting. We have also studied the effect of the spin-orbit coupling (SOC) in Cu3TeO6. The results of the calculations reveal that the SOC stabilizes the magnetic order in this system. The antiferromagnetic insulating state is the lowest energy state within LSDA + U + SOC calculation. We have calculated the magnetocrystalline anisotropy and (111) is the easy axis for this system as agreed with the experiment.
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