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Title: Lanthanide Contraction in RENi 5 (RE = La, Ce, Nd, Sm, Eu, Gd, Tb, Yb) compounds studied with band structure calculations
Authors: Goraus, Jerzy
Maślankiewicz, Paweł
Keywords: teoria funkcjonału gęstości; związki międzymetaliczne; silnie skorelowane systemy elektronowe; ciężkie fermiony
Issue Date: 2012
Citation: Acta Physica Polonica A, Vol. 121, nr 5/6 (2012), s. 1076-1078
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.
ISSN: 0587-4246
Appears in Collections:Artykuły (WNŚiT)

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