Hybrid functional study of band structures of GaAs1-xNx and GaSb1-xNx Alloys

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A1 Alkuperäisartikkeli tieteellisessä aikakauslehdessä
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Date
2012-02
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Mcode
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Language
en
Pages
8
1-8
Series
PHYSICAL REVIEW B, Volume 85, issue 8
Abstract
Band structures of GaAs1−xNx and GaSb1−xNx alloys are studied in the framework of the density functional theory within the hybrid functional scheme (HSE06). We find that the scheme gives a clear improvement over the traditional (semi)local functionals in describing, in a qualitative agreement with experiments, the bowing of electron energy band gap in GaAs1−xNx alloys. In the case of GaSb1−xNx alloys, the hybrid functional used makes the study of band structures possible ab initio without any empirical parameter fitting. We explain the trends in the band gap reductions in the two materials that result mainly from the positions of the nitrogen-induced states with respect to the bottoms of the bulk conduction bands.
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Keywords
dft, GaAsN, GaSbN, hybrid functional
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Citation
Virkkala , V , Havu , V , Tuomisto , F & Puska , M J 2012 , ' Hybrid functional study of band structures of GaAs 1-x N x and GaSb 1-x N x Alloys ' , Physical Review B , vol. 85 , no. 8 , 085134 , pp. 1-8 . https://doi.org/10.1103/PhysRevB.85.085134