Unrestricted Dirac-Fock theory: Relativistic determination of core polarization hyperfine interactions

J. P. Desclaux, A. J. Freeman, J. V. Mallow

Research output: Contribution to journalArticle

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Abstract

The unrestricted Dirac-Fock (UDF) method is developed for determining relativistic contributions to the hyperfine interaction, notably that due to core polarization. Radial core-polarization of the one-electron (jj-coupled) spin orbitals is obtained by relaxing the restraint in restricted Dirac-Fock (RDF) theory that the radial part be independent of the magnetic quantum number, the projection mj of j. Relativistic effects on the core polarization are obtained by comparison with results obtained from the non-relativistic spin polarized Hartree-Fock (ms unrestricted) and spin plus orbital polarized Hartree- Fock (ms plus mj unrestricted) calculations. For the 5d transition series ions, the relativistic core polarization enhancement factor, Ss(z), is determined to be about a factor of two and so is much smaller than the isomer shift charge density enhancement factor (≈6) found earlier for these same ions. Comparison is made with limited experimental data available to date; for the case of atomic Re, excellent agreement is obtained with experiment.

Original languageEnglish
Pages (from-to)265-276
Number of pages12
JournalJournal of Magnetism and Magnetic Materials
Volume5
Issue number4
DOIs
Publication statusPublished - 1977

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relativistic theory
Polarization
polarization
interactions
Ions
orbitals
augmentation
relativistic effects
Charge density
Isomers
quantum numbers
ions
isomers
projection
Electrons
shift
electrons
Experiments

ASJC Scopus subject areas

  • Condensed Matter Physics

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Unrestricted Dirac-Fock theory : Relativistic determination of core polarization hyperfine interactions. / Desclaux, J. P.; Freeman, A. J.; Mallow, J. V.

In: Journal of Magnetism and Magnetic Materials, Vol. 5, No. 4, 1977, p. 265-276.

Research output: Contribution to journalArticle

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