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- W2024953984 abstract "We study the quasiparticle band gap of the hybrid organic-inorganic lead halide perovskite CH$_3$NH$_3$PbI$_3$, using many-body perturbation theory based on the $GW$ approximation. We perform a systematic analysis of the band gap sensitivity to relativistic spin-orbit effects, to the description of semicore Pb-5$d$ and I-4$d$ electrons, and to the starting Kohn-Sham eigenvalues. We find that the inclusion of semicore states increases the calculated band gap by 0.2 eV, and self-consistency on the quasiparticle eigenvalues using a scissor correction increases the band gap by 0.4 eV with respect to the $G_0W_0$ result. These findings allow us to resolve an inconsistency between previously reported $GW$ calculations for CH$_3$NH$_3$PbI$_3$. Our most accurate band gap is 1.65 eV, and is in good agreement with the measured optical gap after considering a small excitonic shift as determined in experiments." @default.
- W2024953984 created "2016-06-24" @default.
- W2024953984 creator A5019729189 @default.
- W2024953984 creator A5062146876 @default.
- W2024953984 date "2014-12-29" @default.
- W2024953984 modified "2023-10-16" @default.
- W2024953984 title "<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math>quasiparticle band gap of the hybrid organic-inorganic perovskite<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:msub><mml:mi>CH</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>NH</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>PbI</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>: Effect of spin-orbit interaction, semicore …" @default.
- W2024953984 cites W1499080347 @default.
- W2024953984 cites W1526521280 @default.
- W2024953984 cites W1542444890 @default.
- W2024953984 cites W1819923046 @default.
- W2024953984 cites W192202991 @default.
- W2024953984 cites W1965464747 @default.
- W2024953984 cites W1968153078 @default.
- W2024953984 cites W1968671914 @default.
- W2024953984 cites W1969523854 @default.
- W2024953984 cites W1979086238 @default.
- W2024953984 cites W1979906071 @default.
- W2024953984 cites W1980216394 @default.
- W2024953984 cites W1981867445 @default.
- W2024953984 cites W1981910115 @default.
- W2024953984 cites W1984689770 @default.
- W2024953984 cites W1986013456 @default.
- W2024953984 cites W1988182882 @default.
- W2024953984 cites W1994638126 @default.
- W2024953984 cites W1998343415 @default.
- W2024953984 cites W1999717631 @default.
- W2024953984 cites W2004111474 @default.
- W2024953984 cites W2006151188 @default.
- W2024953984 cites W2007791510 @default.
- W2024953984 cites W2010329658 @default.
- W2024953984 cites W2011327487 @default.
- W2024953984 cites W2012207867 @default.
- W2024953984 cites W2013152100 @default.
- W2024953984 cites W2014094922 @default.
- W2024953984 cites W2018390828 @default.
- W2024953984 cites W2018697934 @default.
- W2024953984 cites W2020683240 @default.
- W2024953984 cites W2026907619 @default.
- W2024953984 cites W2030976617 @default.
- W2024953984 cites W2032089901 @default.
- W2024953984 cites W2032975107 @default.
- W2024953984 cites W2033191340 @default.
- W2024953984 cites W2033656168 @default.
- W2024953984 cites W2035920177 @default.
- W2024953984 cites W2036556500 @default.
- W2024953984 cites W2042468043 @default.
- W2024953984 cites W2044310957 @default.
- W2024953984 cites W2044423188 @default.
- W2024953984 cites W2045596260 @default.
- W2024953984 cites W2045655403 @default.
- W2024953984 cites W2047520446 @default.
- W2024953984 cites W2052049142 @default.
- W2024953984 cites W2052637367 @default.
- W2024953984 cites W2053499780 @default.
- W2024953984 cites W2056269736 @default.
- W2024953984 cites W2057327293 @default.
- W2024953984 cites W2059538048 @default.
- W2024953984 cites W2066907462 @default.
- W2024953984 cites W2066938000 @default.
- W2024953984 cites W2067066372 @default.
- W2024953984 cites W2070059498 @default.
- W2024953984 cites W2073726416 @default.
- W2024953984 cites W2075199614 @default.
- W2024953984 cites W2076258130 @default.
- W2024953984 cites W2081640113 @default.
- W2024953984 cites W2081763527 @default.
- W2024953984 cites W2081909864 @default.
- W2024953984 cites W2091471276 @default.
- W2024953984 cites W2092646979 @default.
- W2024953984 cites W2095477500 @default.
- W2024953984 cites W2100438467 @default.
- W2024953984 cites W2102969048 @default.
- W2024953984 cites W2105759630 @default.
- W2024953984 cites W2114118829 @default.
- W2024953984 cites W2118082647 @default.
- W2024953984 cites W2120145199 @default.
- W2024953984 cites W2122420780 @default.
- W2024953984 cites W2125469086 @default.
- W2024953984 cites W2127149287 @default.
- W2024953984 cites W2129970907 @default.
- W2024953984 cites W2132118031 @default.
- W2024953984 cites W2132615596 @default.
- W2024953984 cites W2133130045 @default.
- W2024953984 cites W2136291721 @default.
- W2024953984 cites W2144574847 @default.
- W2024953984 cites W2150449965 @default.
- W2024953984 cites W2158785361 @default.
- W2024953984 cites W2160785667 @default.
- W2024953984 cites W2167061800 @default.
- W2024953984 cites W2168786195 @default.
- W2024953984 cites W2169295867 @default.
- W2024953984 cites W2169328609 @default.
- W2024953984 cites W2171105325 @default.
- W2024953984 cites W2317150730 @default.
- W2024953984 cites W2317839036 @default.
- W2024953984 cites W2317884741 @default.
- W2024953984 cites W2326143493 @default.
- W2024953984 cites W2331511205 @default.
- W2024953984 cites W2333135987 @default.