Theoretical and experimental electron density distribution in chromium diborid

Abstract

The aim of the work is theoretical and experimental study of CrB2 electronic structure. The distributions of deformation and valence electron density (EDD) have been constructed from the data of precision X-ray diffraction experiments at room and low temperatures. The theoretical EDD was calculated based on a modified statistical method. The EDD for the two types of pseudopotential show a reasonably good agreement in both topology and numerical values in all regions except for the ionic cores. Comparison of the experimental and theoretical distributions showed their agreement in the chemical bonding regions except for the difference at the Cr-Cr line. The detected features of EDD and atoms thermal motion indicate the quasi-layer character of the electronic structure. The high degree of localization of boron s, p-states determines the lattice properties of diborides. The results obtained can be useful for the synthesis of superhard substances and the creation of promising technical materials