| Autor: |
Wright, E., Coutinho, J., Öberg, S., Torres, V. J. B. |
| Předmět: |
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| Zdroj: |
Journal of Applied Physics; 5/14/2016, Vol. 119 Issue 18, p181509-1-181509-16, 16p, 1 Diagram, 4 Charts, 5 Graphs |
| Abstrakt: |
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 Mössbauer 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 Mössbauer 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. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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