Publication Date:
2015-01-31
Description:
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.
Print ISSN:
1063-777X
Electronic ISSN:
1090-6517
Topics:
Physics
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