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 language | English |
|---|---|
| Pages (from-to) | 265-276 |
| Number of pages | 12 |
| Journal | Journal of Magnetism and Magnetic Materials |
| Volume | 5 |
| Issue number | 4 |
| DOIs | |
| Publication status | Published - 1977 |
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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 journal › Article
}
TY - JOUR
T1 - Unrestricted Dirac-Fock theory
T2 - Relativistic determination of core polarization hyperfine interactions
AU - Desclaux, J. P.
AU - Freeman, A. J.
AU - Mallow, J. V.
PY - 1977
Y1 - 1977
N2 - 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.
AB - 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.
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U2 - 10.1016/0304-8853(77)90138-X
DO - 10.1016/0304-8853(77)90138-X
M3 - Article
VL - 5
SP - 265
EP - 276
JO - Journal of Magnetism and Magnetic Materials
JF - Journal of Magnetism and Magnetic Materials
SN - 0304-8853
IS - 4
ER -