Electronic Structure and Hyperfine Interactions in Cr$$_x$$NbSe$$_2$$ (x = 0.33, 0.5) by DFT Studies

The first principles calculations of the electronic structure and hyperfine interactions Cr $$_x$$ NbSe $$_2$$ (x = 0.33, 0.55) chalcogenides are presented. As a result, values fields parameters quadrupole interaction were determined for different arrangements chromium ions. Ab initio compared with data obtained by nuclear magnetic resonance methods on $$^{53}$$ $$^{93}$$ Nb nuclei. It has been shown that $$^{3+}$$ ions have high degree hybridization $$a_{1g}$$ $$e_g$$ orbitals 3d-electrons 4d 5s niobium. established two nonequivalent environments coexist in $$_{0.33}$$ compound.