Matches in SemOpenAlex for { <https://semopenalex.org/work/W2102306502> ?p ?o ?g. }
- W2102306502 endingPage "798" @default.
- W2102306502 startingPage "790" @default.
- W2102306502 abstract "The functionality of semiconductors and insulators depends mainly on defects which modify the electronic, optical, and magnetic spectra through their gap levels. Accurate calculation of the latter is not only important for the experimental identification of the defect, but influences also the accuracy of other calculated defect properties, and is the most difficult challenge for defect theory. The electron self-interaction error in the standard implementations of ab initio density functional theory causes a severe underestimation of the band gap, leading to a corresponding uncertainty in the defect level positions in it. This is a widely known problem which is usually dealt with by a posteriori corrections. A wide range of corrections schemes are used, ranging from ad hoc scaling or shifting, through procedures of limited validity (like the scissor operator or various alignment schemes), to more rigorous quasiparticle corrections based on many-body perturbation theory. We will demonstrate in this paper that consequences of the gap error must to be taken into account in the total energy, and simply correcting the band energy with the gap level shifts is of limited applicability. Therefore, the self-consistent determination of the total energy, free of the gap-error, is preferred. We will show that semi-empirical screened hybrid functionals can successfully be used for this purpose." @default.
- W2102306502 created "2016-06-24" @default.
- W2102306502 creator A5033437756 @default.
- W2102306502 creator A5045917752 @default.
- W2102306502 creator A5072682771 @default.
- W2102306502 creator A5079459462 @default.
- W2102306502 date "2011-03-24" @default.
- W2102306502 modified "2023-10-10" @default.
- W2102306502 title "Accurate gap levels and their role in the reliability of other calculated defect properties" @default.
- W2102306502 cites W1491940380 @default.
- W2102306502 cites W1967632236 @default.
- W2102306502 cites W1967898613 @default.
- W2102306502 cites W1968030779 @default.
- W2102306502 cites W1969382070 @default.
- W2102306502 cites W1981353016 @default.
- W2102306502 cites W1981368803 @default.
- W2102306502 cites W1988926658 @default.
- W2102306502 cites W1990619451 @default.
- W2102306502 cites W1994880295 @default.
- W2102306502 cites W1996625218 @default.
- W2102306502 cites W1999242781 @default.
- W2102306502 cites W2008423326 @default.
- W2102306502 cites W2009108595 @default.
- W2102306502 cites W2011149676 @default.
- W2102306502 cites W2011429852 @default.
- W2102306502 cites W2015773728 @default.
- W2102306502 cites W2016790974 @default.
- W2102306502 cites W2018962527 @default.
- W2102306502 cites W2023310139 @default.
- W2102306502 cites W2023390323 @default.
- W2102306502 cites W2028134452 @default.
- W2102306502 cites W2028982492 @default.
- W2102306502 cites W2037781544 @default.
- W2102306502 cites W2039746515 @default.
- W2102306502 cites W2043711375 @default.
- W2102306502 cites W2052084824 @default.
- W2102306502 cites W2054005316 @default.
- W2102306502 cites W2054882451 @default.
- W2102306502 cites W2055130036 @default.
- W2102306502 cites W2057854466 @default.
- W2102306502 cites W2062375068 @default.
- W2102306502 cites W2069550181 @default.
- W2102306502 cites W2070290548 @default.
- W2102306502 cites W2070922647 @default.
- W2102306502 cites W2075199614 @default.
- W2102306502 cites W2077391932 @default.
- W2102306502 cites W2085093563 @default.
- W2102306502 cites W2095400880 @default.
- W2102306502 cites W2143981217 @default.
- W2102306502 cites W2329717581 @default.
- W2102306502 cites W43109728 @default.
- W2102306502 doi "https://doi.org/10.1002/pssb.201046210" @default.
- W2102306502 hasPublicationYear "2011" @default.
- W2102306502 type Work @default.
- W2102306502 sameAs 2102306502 @default.
- W2102306502 citedByCount "44" @default.
- W2102306502 countsByYear W21023065022012 @default.
- W2102306502 countsByYear W21023065022013 @default.
- W2102306502 countsByYear W21023065022014 @default.
- W2102306502 countsByYear W21023065022015 @default.
- W2102306502 countsByYear W21023065022017 @default.
- W2102306502 countsByYear W21023065022018 @default.
- W2102306502 countsByYear W21023065022019 @default.
- W2102306502 countsByYear W21023065022020 @default.
- W2102306502 countsByYear W21023065022021 @default.
- W2102306502 countsByYear W21023065022022 @default.
- W2102306502 countsByYear W21023065022023 @default.
- W2102306502 crossrefType "journal-article" @default.
- W2102306502 hasAuthorship W2102306502A5033437756 @default.
- W2102306502 hasAuthorship W2102306502A5045917752 @default.
- W2102306502 hasAuthorship W2102306502A5072682771 @default.
- W2102306502 hasAuthorship W2102306502A5079459462 @default.
- W2102306502 hasConcept C108225325 @default.
- W2102306502 hasConcept C111472728 @default.
- W2102306502 hasConcept C121332964 @default.
- W2102306502 hasConcept C121864883 @default.
- W2102306502 hasConcept C136479403 @default.
- W2102306502 hasConcept C138885662 @default.
- W2102306502 hasConcept C152365726 @default.
- W2102306502 hasConcept C159985019 @default.
- W2102306502 hasConcept C163258240 @default.
- W2102306502 hasConcept C174256460 @default.
- W2102306502 hasConcept C181966813 @default.
- W2102306502 hasConcept C192562407 @default.
- W2102306502 hasConcept C204323151 @default.
- W2102306502 hasConcept C2524010 @default.
- W2102306502 hasConcept C26873012 @default.
- W2102306502 hasConcept C2776416400 @default.
- W2102306502 hasConcept C2781442258 @default.
- W2102306502 hasConcept C30475298 @default.
- W2102306502 hasConcept C33923547 @default.
- W2102306502 hasConcept C41008148 @default.
- W2102306502 hasConcept C43214815 @default.
- W2102306502 hasConcept C54101563 @default.
- W2102306502 hasConcept C62520636 @default.
- W2102306502 hasConcept C75553542 @default.
- W2102306502 hasConcept C99844830 @default.
- W2102306502 hasConceptScore W2102306502C108225325 @default.