Lanthanide Contraction in RENi_5 (RE~=~La, Ce, Nd, Sm, Eu, Gd, Tb,~Yb) Compounds Studied with Band Structure Calculations

• Authors: J. Goraus , P. Maślankiewicz
• Languages of publication: EN

Abstracts

EN

Full potential linearized augmented plane wave band structure calculations were performed for hexagonal RENi_5 (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 fit, 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.

Keywords

EN

71.15.Mb; 71.20.Lp; 71.27.+a; 31.15.E-

Discipline

• 71.20.Lp: Intermetallic compounds
• 31.15.E-: Density-functional theory
• 71.27.+a: Strongly correlated electron systems; heavy fermions
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections

• Journal: Acta Physica Polonica A
• Year: 2012
• Volume: 121
• Issue: 5-6
• Pages: 1076-1078

Dates

published

2012-05

Contributors

author

J. Goraus

• Institute of Physics, University of Silesia, Uniwersytecka 4, PL-40-007 Katowice, Poland

author

P. Maślankiewicz

• Institute of Physics, University of Silesia, Uniwersytecka 4, PL-40-007 Katowice, Poland

References

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Identifiers

DOI

10.12693/APhysPolA.121.1076