Matches in SemOpenAlex for { <https://semopenalex.org/work/W2035538077> ?p ?o ?g. }
- W2035538077 abstract "We present in this work the electronic structure and transition energies (both thermodynamic and optical) of Cl vacancies in NaCl by hybrid density functionals. The underestimated transition energies by the semilocal functional inherited from the band-gap problem are recovered by the PBE0 hybrid functional through the nonlocal exact exchange, whose amount is adjusted to reproduce the experimental band gap. The hybrid functional also gives a better account of the lattice relaxation for the defect systems arising from the reduced self-interaction. On the other hand, the quantitative agreement with experimental vertical transition energy cannot be achieved with hybrid functionals due to the inaccurate descriptions of the ionization energies of the localized defect and the positions of the band edges." @default.
- W2035538077 created "2016-06-24" @default.
- W2035538077 creator A5056052237 @default.
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- W2035538077 date "2010-09-10" @default.
- W2035538077 modified "2023-09-27" @default.
- W2035538077 title "Color centers in NaCl by hybrid functionals" @default.
- W2035538077 cites W1491940380 @default.
- W2035538077 cites W1967037771 @default.
- W2035538077 cites W1967632236 @default.
- W2035538077 cites W1969226577 @default.
- W2035538077 cites W1970589338 @default.
- W2035538077 cites W1970995392 @default.
- W2035538077 cites W1973128416 @default.
- W2035538077 cites W1979544533 @default.
- W2035538077 cites W1981368803 @default.
- W2035538077 cites W1982024293 @default.
- W2035538077 cites W1982314849 @default.
- W2035538077 cites W1991015004 @default.
- W2035538077 cites W1993864626 @default.
- W2035538077 cites W1994880295 @default.
- W2035538077 cites W1996767128 @default.
- W2035538077 cites W1998982840 @default.
- W2035538077 cites W1999242781 @default.
- W2035538077 cites W2003170068 @default.
- W2035538077 cites W2004117188 @default.
- W2035538077 cites W2004985246 @default.
- W2035538077 cites W2005485546 @default.
- W2035538077 cites W2009127009 @default.
- W2035538077 cites W2011327487 @default.
- W2035538077 cites W2011429852 @default.
- W2035538077 cites W2013238986 @default.
- W2035538077 cites W2015773728 @default.
- W2035538077 cites W2018276747 @default.
- W2035538077 cites W2021390897 @default.
- W2035538077 cites W2022216032 @default.
- W2035538077 cites W2022572694 @default.
- W2035538077 cites W2023257458 @default.
- W2035538077 cites W2023390323 @default.
- W2035538077 cites W2024046694 @default.
- W2035538077 cites W2029834824 @default.
- W2035538077 cites W2031068117 @default.
- W2035538077 cites W2033971773 @default.
- W2035538077 cites W2036113194 @default.
- W2035538077 cites W2038357918 @default.
- W2035538077 cites W2043711375 @default.
- W2035538077 cites W2045162020 @default.
- W2035538077 cites W2047029287 @default.
- W2035538077 cites W2050334731 @default.
- W2035538077 cites W2051914523 @default.
- W2035538077 cites W2052637367 @default.
- W2035538077 cites W2053499780 @default.
- W2035538077 cites W2054134572 @default.
- W2035538077 cites W2055130036 @default.
- W2035538077 cites W2058014257 @default.
- W2035538077 cites W2059629263 @default.
- W2035538077 cites W2059850674 @default.
- W2035538077 cites W2061347712 @default.
- W2035538077 cites W2062375068 @default.
- W2035538077 cites W2062830106 @default.
- W2035538077 cites W2064912378 @default.
- W2035538077 cites W2065850332 @default.
- W2035538077 cites W2066148764 @default.
- W2035538077 cites W2069634708 @default.
- W2035538077 cites W2070086350 @default.
- W2035538077 cites W2075199614 @default.
- W2035538077 cites W2076023040 @default.
- W2035538077 cites W2078766631 @default.
- W2035538077 cites W2079560921 @default.
- W2035538077 cites W2080370704 @default.
- W2035538077 cites W2081412807 @default.
- W2035538077 cites W2081996996 @default.
- W2035538077 cites W2082902819 @default.
- W2035538077 cites W2082916892 @default.
- W2035538077 cites W2083222334 @default.
- W2035538077 cites W2085031198 @default.
- W2035538077 cites W2085093563 @default.
- W2035538077 cites W2085583074 @default.
- W2035538077 cites W2086310984 @default.
- W2035538077 cites W2088249185 @default.
- W2035538077 cites W2089524679 @default.
- W2035538077 cites W2090091169 @default.
- W2035538077 cites W2090727746 @default.
- W2035538077 cites W2108879851 @default.
- W2035538077 cites W2119478352 @default.
- W2035538077 cites W2120246818 @default.
- W2035538077 cites W2121348500 @default.
- W2035538077 cites W2145015539 @default.
- W2035538077 cites W2157058142 @default.
- W2035538077 cites W2166116023 @default.
- W2035538077 cites W2315308726 @default.
- W2035538077 cites W2326013539 @default.
- W2035538077 cites W2328606583 @default.
- W2035538077 cites W4293079290 @default.
- W2035538077 doi "https://doi.org/10.1103/physrevb.82.104106" @default.
- W2035538077 hasPublicationYear "2010" @default.
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