Magnetic hyperfine interactions on 51V nucleus in pyrochlore Lu2V2O7
P.A. Agzamova1,2, V.P. Petrov2, V.A. Chernyshev2, and A.E. Nikiforov2
1Institute of Metal Physics , S. Kovalevskoyi st. 18, Ekaterinburg 620990, Russia
2Ural Federal University, Mira st. 19, Ekaterinburg 620002, Russia pos Анотація:
Received August 18, 2014
Ab initio calculation of magnetic hyperfine interac-tion on 51V nuclei in pyrochlore Lu2V2O7 is performed. The comparative analysis of the calculated values and known experimental data is made. It is shown that the unrestricted Hartree–Fock method is most acceptable to descript the magnetic properties on the nucleus of ions as compared to the density functional theory method with the hybrid functionals B3LYP and PBE0.
PACS: 74.25.nj Nuclear magnetic resonance; PACS: 75.25.Dk Orbital, charge, and other orders; PACS: 75.47.Lx Magnetic oxides.