Effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximation
Open Access
- 17 August 2011
- journal article
- Published by AIP Publishing in AIP Advances
- Vol. 1 (3)
- https://doi.org/10.1063/1.3630932
Abstract
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, ml = 1.1m0 and mt = 0.22m0Keywords
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