Electronic structure and properties of EuO and EuS in the molecular-cluster approximation

E. Byrom, D. E. Ellis, Arthur J Freeman

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Abstract

Molecular-cluster models are developed to describe ground-state properties of EuO and EuS in the Hartree-Fock-Slater one-electron approximation. Spin-polarized (EuX6)10- complexes are examined using both neutral- and ionic-model potentials which incorporate a part of the effect of the crystalline environment. Self-consistent calculations are made for (EuO6)10-. From the charge and spin densities, the transferred hyperfine field at the O site in EuO is found to be -8 ± 2 kG and a small solid-state bonding effect is predicted for the neutron magnetic form factor. The pressure dependence of the charge density at the Eu nucleus in EuS is determined as a function of bond length in the (EuS6)10- cluster and used to obtain from the experimental data an isomer-shift calibration constant α=-0.48a03 mm/sec. The one-electron energy levels of the (EuO6)10- cluster are found to be in good agreement with the augmented-plane-wave results of Cho when both calculations are performed with similar model potentials. The extension to self-consistency leads to significant energy-level rearrangement which indicates the importance of final-state relaxation and Coulomb correlation effects in the interpretation of experimental spectra.

Original languageEnglish
Pages (from-to)3558-3568
Number of pages11
JournalPhysical Review B
Volume14
Issue number8
DOIs
Publication statusPublished - 1976

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molecular clusters
Electronic properties
Electronic structure
electronic structure
Electron energy levels
energy levels
approximation
Bond length
Charge density
Isomers
pressure dependence
Ground state
form factors
Neutrons
plane waves
isomers
Calibration
electron energy
Crystalline materials
solid state

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Electronic structure and properties of EuO and EuS in the molecular-cluster approximation. / Byrom, E.; Ellis, D. E.; Freeman, Arthur J.

In: Physical Review B, Vol. 14, No. 8, 1976, p. 3558-3568.

Research output: Contribution to journalArticle

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