Articles you may be interested in 3d-4f spin interaction and field-induced metamagnetism in RCrO4 (R = Ho, Gd, Lu) compounds This is an ab initio calculation of the parameters of the magnetic hyperfine interactions at the 51 V nucleus, in the Lu 2 V 2 O 7 pyrochlore, in addition to a comparative analysis of the calculated values versus known experimental data. It is shown that the unrestricted Hartree-Fock method is more suitable when it comes to describing the magnetic properties at ion nuclei, in comparison to the density functional theory with hybrid functionals B3LYP and PBE0. V C 2015 AIP Publishing LLC.
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