Effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximation
We present calculated interband transitions and effective masses for diamond from first principles including electron correlation effects via the GW-approximation. Our findings are in agreement with experiments, already the first iteration of the GW-scheme gives a direct gap at the gamma-point of 7....
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Veröffentlicht in: | AIP advances 2011-09, Vol.1 (3), p.032139-032139-5 |
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Hauptverfasser: | , , , |
Format: | Artikel |
Sprache: | eng |
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Online-Zugang: | Volltext |
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Zusammenfassung: | We present calculated interband transitions and effective masses for diamond from first principles including electron correlation effects via the GW-approximation. Our findings are in agreement with experiments, already the first iteration of the GW-scheme gives a direct gap at the gamma-point of 7.38 eV and a indirect gap of 5.75 eV close to experimental values. For deeper bands a quasiparticle self-consistent method is necessary to accurately reproduce the valence band width to 23.1 eV. We also obtain effective hole masses along different symmetry axes and electron conduction masses, m
l
= 1.1m
0 and m
t
= 0.22m
0 |
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ISSN: | 2158-3226 2158-3226 |
DOI: | 10.1063/1.3630932 |