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

Abstract

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