Features of Valence Electron Density Distribution in Zr–H and Zr–He

Abstract

Ab initio calculations of electronic structures of Zr–H and Zr–He systems have been done. The influence of hydrogen or helium impurities on the electron density distribution of the host metal has been considered. Extremely inhomogeneous redistribution of the metal valence charge density within the first coordination sphere of the impurity was found. The character of the observed anisotropy depends on the impurity type.