| 1. |
- Aryal, M. M., et al.
(författare)
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Understanding of nuclear quadrupole interactions of Cl-35, Br-79 and I-129 and binding energies of solid halogens at first-principles level
- 2007
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Ingår i: Hyperfine Interactions. - : Springer Science and Business Media LLC. - 0304-3843 .- 1572-9540. ; 176:1-3, s. 51-57
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Tidskriftsartikel (refereegranskat)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.
(författare)
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First-principles study of location of Er3+ ion-relationship to understanding of hyperfine interactions in the optoelectronic erbium-silicon system
- 2007
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Ingår i: Hyperfine Interactions. - : Springer Science and Business Media LLC. - 0304-3843 .- 1572-9540. ; 178:1-3, s. 51-56
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Tidskriftsartikel (refereegranskat)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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| 3. |
- MacFarlane, G.J., et al.
(författare)
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Evaluation of work-related psychosocial factors and regional musculoskeletal pain : results from a EULAR Task Force
- 2009
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Ingår i: Annals of the Rheumatic Diseases. - London : BMJ Publishing Group Ltd. - 0003-4967 .- 1468-2060. ; 68:6, s. 885-891
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Tidskriftsartikel (refereegranskat)abstract
- Objectives: To establish whether review articles provide consistent conclusions on associations between workplace psychosocial factors and musculoskeletal pain and, if differences exist, to explore whether this is related to the methods used.Methods: Reviews, reported up to February 2007, that included consideration of workplace psychosocial factors and upper limb, back or knee pain were identified through searches of multiple databases. The specific work-related psychosocial factors considered were job demands, support, job autonomy and job satisfaction. The conclusions of each review on one or more of the psychosocial/musculoskeletal pain associations were extracted.Results: 15 review articles were identified that considered one or more of the regional pain syndromes included in the study. For back pain, the most consistent conclusions (four reviews positive out of six) were with high job demands and low job satisfaction. The studies of upper limb pain were exclusively related to shoulder and/or neck pain, and the most consistent positive conclusions were with high and low job demands (four reviews positive out of six and two reviews positive out of three, respectively). For knee pain, only a single review was identified. For individual reviews of back and upper limb pain, there were marked differences in the number of associations concluded to be positive between reviews.Conclusions: The reasons for reviews coming to different conclusions included that they were often evaluating different bodies of evidence (according to their search criteria, the year when the review was conducted, the role that quality assessment played in whether studies contributed to evidence, and the combination of risk factors addressed in individual studies), but more important was whether the review specified explicit criteria for making conclusions on strength of evidence. These conclusions emphasise the importance of developing standardised methods for conducting such evaluations of existing evidence and the importance of new longitudinal studies for clarifying the temporal relationship between psychosocial factors and musculoskeletal pain in the workplace.
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| 4. |
- Guillou, F., et al.
(författare)
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Metamagnetic transition, magnetocaloric effect and electronic structure of the rare-earth anti-perovskite SnOEu3
- 2020
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Ingår i: Journal of Magnetism and Magnetic Materials. - : Elsevier BV. - 0304-8853 .- 1873-4766. ; 501
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Tidskriftsartikel (refereegranskat)abstract
- Rare-earth anti-perovskites with oxygen are an interesting magnetic materials family at the boundary between intermetallics and oxides, they however remain largely unexplored. Here, magnetic and heat capacity investigations, as well as density functional theory (DFT) calculations, were carried out on SnOEu3. At low magnetic field (B <= 0.5 T), a Neel temperature separates antiferromagnetic and paramagnetic phases at 31 K. When applying higher magnetic field below the Neel temperature, successive transformations toward a ferromagnetic state via a number of intermediate canted magnetic structures are observed and are associated with only modest latent heat and transition entropy. High-pressure magnetic measurements confirm the stable divalent state of Eu up to 1.05 GPa. A direct magnetocaloric effect progressively increases with applied magnetic field above the Neel temperature, reaching -16 J kg(-1) K-1 for Delta B = 7 T. On the other hand, the inverse magnetocaloric effect of the field-induced transition below T-N saturates at similar to+ 5 J kg(-1) K-1. DFT calculations support magnetic instabilities observed experimentally in SnOEu 3 and reveal an unusual exchange mechanism and band topology near the Fermi level.
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