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Bernardini, Fabio; Caglieris, Federico; Pallecchi, Ilaria; Putti, Marina, E-mail: fabio.bernardini@dsf.unica.it2019
AbstractAbstract
[en] We study the electronic structure of the SmFeAsO1−xFx alloy by means of first-principle calculations. We find that, contrary to common believe, F-doping does not change the charge balance between electrons and holes free-carriers in SmFeAsO1−xFx. For energies within a narrow energy range accross , the effect of F-doping on the band structure dispersion is tiny in both the paramagnetic and stripe antiferromagnetic phase. The charge balance between the conducting FeAs-layer and the SmO1−xFx charge reservoir layer is not influenced by the compositional change. The additional charge carried by fluorine, with respect to the oxygen, is compensated by a change in the oxidation state of the Sm ion from 3+ to 2+. A comparison with the SmFe1−xCoxAsO system shows that such charge compensation by the Sm ion is not shared by donors substituting at the Fe site. (paper)
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Available from http://dx.doi.org/10.1088/1361-648X/ab0fda; Country of input: International Atomic Energy Agency (IAEA)
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Journal Article
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