Theoretical study of the magnetic order inα-CoV2O6
Citations Over TimeTop 10% of 2013 papers
Abstract
The electronic structure and magnetic properties of $\ensuremath{\alpha}$-CoV${}_{2}$O${}_{6}$ are investigated using density functional theory calculations including spin-orbit coupling and orbital polarization effects. These calculations reveal a strong magnetocrystalline anisotropy with a magnetization easy axis close to the $c$ axis. The evaluation of magnetic couplings on the basis of broken-symmetry formalism suggests the occurrence of an antiferromagnetic ground-state order where ferromagnetic chains running along $b$ are coupled antiferromagnetically to their nearest neighbors along $a$ and $c$. Monte Carlo simulations are finally employed to explore the origins of the $1/3$ plateau observed in the magnetization curves of this compound and to propose a structure for the corresponding state.
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