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First principle calculations of iron and iron-boron transition levels in Si1−x Ge x alloy

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  • Mohammed Alshaikh Hamid Khalafalla

    (Taibah University, College of Science, Department of Physics)

  • Abdelmadjid Mesli

    (Aix-Marseille Université, CNRS, IM2NP UMR7334)

Abstract

This paper investigates, using first principle calculations, the charge transition levels Fe0/+ and FeB0/+, and the FeB binding energy in Si1−x Ge x alloy with composition x = 3 − 25%. The alloys were generated using an efficient code for the stochastic generation of special quasirandom structures. We found that the separation between Fe0/+ and FeB0/+ donor levels was ~0.24 eV (experimental value =0.28 eV) and was independent on x, in an agreement with the experiment. The pattern of the variation of the levels and band gap energies with x agreed very well with the experiment especially for x

Suggested Citation

  • Mohammed Alshaikh Hamid Khalafalla & Abdelmadjid Mesli, 2017. "First principle calculations of iron and iron-boron transition levels in Si1−x Ge x alloy," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 90(6), pages 1-8, June.
    • Handle: RePEc:spr:eurphb:v:90:y:2017:i:6:d:10.1140_epjb_e2017-70724-5
    DOI: 10.1140/epjb/e2017-70724-5
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    Computational Methods;

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