Effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximation

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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Main Authors: Henrik Löfås, Anton Grigoriev, Jan Isberg, Rajeev Ahuja
Format: Article
Language:English
Published: AIP Publishing LLC 2011-09-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/1.3630932
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spelling doaj-c3ebd12dad704f7eb1c7582dfb5f4a552020-11-24T22:19:46ZengAIP Publishing LLCAIP Advances2158-32262011-09-0113032139032139-510.1063/1.3630932041103ADVEffective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximationHenrik Löfås0Anton Grigoriev1Jan Isberg2Rajeev Ahuja3Division of Materials Theory, Department of Physics and Astronomy, Uppsala University, SE-75121, Uppsala, SwedenDivision of Materials Theory, Department of Physics and Astronomy, Uppsala University, SE-75121, Uppsala, SwedenDivision of Electricity, Department of Engineeering Sciences, Uppsala University, SE-75121, Uppsala, SwedenDivision of Materials Theory, Department of Physics and Astronomy, Uppsala University, SE-75121, Uppsala, SwedenWe 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 = 0.22m0http://dx.doi.org/10.1063/1.3630932
collection DOAJ
language English
format Article
sources DOAJ
author Henrik Löfås
Anton Grigoriev
Jan Isberg
Rajeev Ahuja
spellingShingle Henrik Löfås
Anton Grigoriev
Jan Isberg
Rajeev Ahuja
Effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximation
AIP Advances
author_facet Henrik Löfås
Anton Grigoriev
Jan Isberg
Rajeev Ahuja
author_sort Henrik Löfås
title Effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximation
title_short Effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximation
title_full Effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximation
title_fullStr Effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximation
title_full_unstemmed Effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the GW-approximation
title_sort effective masses and electronic structure of diamond including electron correlation effects in first principles calculations using the gw-approximation
publisher AIP Publishing LLC
series AIP Advances
issn 2158-3226
publishDate 2011-09-01
description 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 = 0.22m0
url http://dx.doi.org/10.1063/1.3630932
work_keys_str_mv AT henriklofas effectivemassesandelectronicstructureofdiamondincludingelectroncorrelationeffectsinfirstprinciplescalculationsusingthegwapproximation
AT antongrigoriev effectivemassesandelectronicstructureofdiamondincludingelectroncorrelationeffectsinfirstprinciplescalculationsusingthegwapproximation
AT janisberg effectivemassesandelectronicstructureofdiamondincludingelectroncorrelationeffectsinfirstprinciplescalculationsusingthegwapproximation
AT rajeevahuja effectivemassesandelectronicstructureofdiamondincludingelectroncorrelationeffectsinfirstprinciplescalculationsusingthegwapproximation
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