Electronic structure of the Zr–He system

Ab initio calculations of the electronic structure of hexagonal close-packed and face-centered cubic zirconium with the impurity of helium atoms of about 6 at% have been performed. It has been established that the presence of helium significantly changes the electronic structure of zirconium and leads to a considerable redistribution of its electron density. Calculated values of chemical shifts of the core states of Zr atoms due to the presence of helium atoms in its lattice have been discussed.