A multipole-ratio correction fixes DFT's overestimation of light rare-earth 4f charge asphericity, bringing the calculated magnetic anisotropy energy of SmCo5 into the experimental range.
Doping-induced Spin Reorientation in Kagome Magnet TmMn6Sn6
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abstract
The kagome-lattice compounds RMn6Sn6 (R is a rare earth element), where the Mn atoms form a kagome net in the basal plane, are currently attracting a great deal of attention as they have been shown to host complex magnetic textures and electronic topological states strongly sensitive to the choice of the R atom. Among the magnetic R atoms, TmMn6Sn6 orders with the easy-plane magnetization forming a complex magnetic spiral along the c-axis. Previous neutron studies, carried on polycrystalline, samples found that Ga doping changes the magnetic anisotropy from easy-plane to easy-axis. Here we present magnetic and magnetotransport measurements on a single crystal and first principles calculations in the doping series of TmMn6Sn6-xGax. We find that the magnetic properties are highly sensitive even to a small concentration of Ga. With minimal Ga substitution, the easy-plane anisotropy is maintained, which gradually changes to the easy-axis anisotropy with increasing Ga. We discuss these observations with respect to the effect of Ga doping on magnetocrystalline anisotropy and Tm crystal field
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Accurate calculation of light rare-earth magnetic anisotropy with density functional theory
A multipole-ratio correction fixes DFT's overestimation of light rare-earth 4f charge asphericity, bringing the calculated magnetic anisotropy energy of SmCo5 into the experimental range.