Lanthanide Contraction in RENi 5 (RE = La, Ce, Nd, Sm, Eu, Gd, Tb, Yb) compounds studied with band structure calculations

Abstract

Full potential linearized augmented plane wave band structure calculations were performed for hexagonal RENi5 (RE = rare earth) compounds in order to investigate reproducibility of lanthanide contraction by ab initio studies. The a and c parameters were optimised using a paraboloid t, starting from the same initial values for all compounds studied. The trend in lattice parameters across the RE series obtained from the calculations was found to be in general agreement with experimental data. A comparison of results obtained by generalized gradient approximation and generalized gradient approximation with additional Coulomb correlations calculations is presented for several double counting schemes.