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Mössbauer parameters of Fe-related defects in group-IV semiconductors: First principles calculations
Department of Physics and I3N, University of Aveiro, Campus Santiago.
Department of Physics, I3N, University of Aveiro, Campus Santiago, Department of Physics.
Luleå tekniska universitet, Institutionen för teknikvetenskap och matematik, Materialvetenskap.ORCID-id: 0000-0002-0292-1159
Department of Physics, University of Aveiro, Department of Physics and I3N, University of Aveiro, Campus Santiago.
Antal upphovsmän: 42016 (Engelska)Ingår i: Journal of Applied Physics, ISSN 0021-8979, E-ISSN 1089-7550, Vol. 119, nr 18, artikel-id 181509Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

We employ a combination of pseudopotential and all-electron density functional calculations, to relate the structure of defects in supercells to the isomer shifts and quadrupole splittings observed in Mossbauer spectroscopy experiments. The methodology is comprehensively reviewed and applied to the technologically relevant case of iron-related defects in silicon, and to other group-IV hosts to a lesser degree. Investigated defects include interstitial and substitutional iron, iron-boron pairs, iron-vacancy, and iron-divacancy. We find that, in general, agreement between the calculations and Mossbauer data is within a 10% error bar. Nonetheless, we show that the methodology can be used to make accurate assignments, including to separate peaks of similar defects in slightly different environments.

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2016. Vol. 119, nr 18, artikel-id 181509
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URN: urn:nbn:se:ltu:diva-27836DOI: 10.1063/1.4948243ISI: 000377717500011Scopus ID: 2-s2.0-84969520087Lokalt ID: 16530f2c-7ecb-4343-ba22-07e761bbd6eaOAI: oai:DiVA.org:ltu-27836DiVA, id: diva2:1001027
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The 28th International Conference on Defects in Semiconductors (ICDS-2015), July 27-31 2015, Espoo, Finland
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Validerad; 2016; Nivå 1; 20160707 (andbra); Konferensartikel i tidskrift

Tillgänglig från: 2016-09-30 Skapad: 2016-09-30 Senast uppdaterad: 2018-12-14Bibliografiskt granskad

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