The isotropic chemical shifts can be calculated either by full-electron configuration, or by hybrid functionals, which costs a large amount of computational resources. To save the time, DFT+U could be employed to calculate the isotropic chemical shifts. However, the calculated properties are very sensitive to the Hubbard correction value $U_{ eff}$. Here the double Fermi-contact-shift verification approach with DFT+U method is proposed with much higher computational efficiency, that is, simultaneously calculate the Fermi-contact shifts on two nuclei ($^{ 6}Li$ and $^{ 17}O$) to predict the optimal $U_{ eff}$. The optimal $U_{ eff}$ is also helpful to the calculations of quadrupolar coupling constant $C_{ Q}$, $g$-factor, band structure and density of states.
Categories: physics.chem-ph cond-mat.mtrl-sci