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1.
  • Aryal, M. M., et al. (author)
  • Understanding of nuclear quadrupole interactions of Cl-35, Br-79 and I-129 and binding energies of solid halogens at first-principles level
  • 2007
  • In: Hyperfine Interactions. - : Springer Science and Business Media LLC. - 0304-3843 .- 1572-9540. ; 176:1-3, s. 51-57
  • Journal article (peer-reviewed)abstract
    • This paper deals with the understanding at a first-principles level of the nuclear quadrupole interaction (NQI) parameters of solid chlorine, bromine and iodine as well as the intermolecular binding of these molecules in the solid. The electronic structure investigations that we have carried out to study these properties of the solid halogens are based on the Hartree-Fock Cluster approach using the Roothaan variational procedure with electron correlation effects included using many-body perturbation theory with the empty orbitals used in the perturbation theory investigations for the excited states. The results of our investigations provide good agreement with the measured NQI parameters primarily from the Hartree-Fock one electron wave-functions with many-body effects making minor contributions. The binding (dissociation) energies for the molecules with the solid state environment on the other hand arises from intermolecular many body effects identified as the Van der Waals attraction with one-electron Hartree-Fock contribution being repulsive in nature.
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2.
  • Jeong, Junho, et al. (author)
  • First-principles study of location of Er3+ ion-relationship to understanding of hyperfine interactions in the optoelectronic erbium-silicon system
  • 2007
  • In: Hyperfine Interactions. - : Springer Science and Business Media LLC. - 0304-3843 .- 1572-9540. ; 178:1-3, s. 51-56
  • Journal article (peer-reviewed)abstract
    • The importance of hyperfine interactions in the Erbium-Silicon system is underscored by our first-principles Hartree-Fock Cluster investigations on the location of Erbium in Silicon. Our theoretical studies show that both substitutional and tetrahedral interstitial sites are stable for Er3+ ion with the latter having a larger binding energy. This conclusion is not completely supported by channeling experiments. It is suggested that Mossbauer measurements on Er-166 isotope would be valuable to compare experimental results with theoretical predictions of the hyperfine interactions of both magnetic and quadrupolar types to provide additional information about the location of Er3+.
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  • Result 1-2 of 2
Type of publication
journal article (2)
Type of content
peer-reviewed (2)
Author/Editor
Scheicher, Ralph H. (2)
Aryal, M. M. (2)
Mishra, D. R. (2)
Paudyal, D. D. (2)
Maharjan, N. B. (2)
Jeong, Junho (2)
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Pink, R. H. (2)
Chow, Lee (2)
Das, T. P. (2)
Byahut, S. (1)
Adhikari, N. P. (1)
Badu, S. R. (1)
Byahut, Sitaram (1)
Huang, M. B. (1)
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University
Uppsala University (2)
Language
English (2)
Research subject (UKÄ/SCB)
Natural sciences (2)
Year
2007 (2)

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