Magnetic hyperfine interactions at the 51V nucleus in the pyrochlore Lu2V2O7

This is an ab initio calculation of the parameters of the magnetic hyperfine interactions at the 51V nucleus, in the Lu2V2O7 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.