FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2000479819> ?p ?o ?g. }

• W2000479819 endingPage "295" @default.
• W2000479819 startingPage "290" @default.
• W2000479819 abstract "It is well known that density functional theory (DFT) underestimates band gaps of materials which have highly localized valence electrons. On the other hand, the predictions of electronic properties of materials, which do not have localized band near the band gap, by DFT are not accurate enough as well. The effect of electronic correlation on properties of this second group of materials such as, in particular, gallium phosphide (GaP) is theoretically studied in this paper. The goal is to find and physically justify a computationally economical but reasonably accurate method to study such materials. The electronic correlation in GaP has been varied by using DFT based methods, such as in DFT + U, with different U-values for gallium d and phosphorus p orbitals. The fact that GaP does not have partially filled localized orbitals, such as 3d orbitals in ZnO, the justification for the use of DFT + U is rather challenging. DFT + U method, as is applied here in an unconventional way to include attractive potentials, correct the shortcoming of DFT in a very economical way by improving both the band gap and mechanical properties. These results will facilitate large supercell calculations for doping or alloying in GaP or similar materials." @default.
• W2000479819 created "2016-06-24" @default.
• W2000479819 creator A5035517477 @default.
• W2000479819 creator A5056727374 @default.
• W2000479819 date "2014-01-01" @default.
• W2000479819 modified "2023-09-24" @default.
• W2000479819 title "Application of attractive potential by DFT+U to predict the electronic properties of materials without highly localized bands" @default.
• W2000479819 cites W155708797 @default.
• W2000479819 cites W1964539245 @default.
• W2000479819 cites W1966156734 @default.
• W2000479819 cites W1968426044 @default.
• W2000479819 cites W1970127494 @default.
• W2000479819 cites W1974854882 @default.
• W2000479819 cites W1978044167 @default.
• W2000479819 cites W1979544533 @default.
• W2000479819 cites W1981368803 @default.
• W2000479819 cites W1984017026 @default.
• W2000479819 cites W1986731219 @default.
• W2000479819 cites W1994653255 @default.
• W2000479819 cites W1995151469 @default.
• W2000479819 cites W1998700072 @default.
• W2000479819 cites W2000127571 @default.
• W2000479819 cites W2007395042 @default.
• W2000479819 cites W2007432258 @default.
• W2000479819 cites W2007818409 @default.
• W2000479819 cites W2013266493 @default.
• W2000479819 cites W2029954080 @default.
• W2000479819 cites W2030976617 @default.
• W2000479819 cites W2031541224 @default.
• W2000479819 cites W2032386345 @default.
• W2000479819 cites W2043691039 @default.
• W2000479819 cites W2044642078 @default.
• W2000479819 cites W2047877383 @default.
• W2000479819 cites W2049681700 @default.
• W2000479819 cites W2050231757 @default.
• W2000479819 cites W2052637367 @default.
• W2000479819 cites W2055897402 @default.
• W2000479819 cites W2060937228 @default.
• W2000479819 cites W2064807075 @default.
• W2000479819 cites W2068972463 @default.
• W2000479819 cites W2083222334 @default.
• W2000479819 cites W2083604208 @default.
• W2000479819 cites W2091924713 @default.
• W2000479819 cites W2094821915 @default.
• W2000479819 cites W2157058142 @default.
• W2000479819 cites W2315522433 @default.
• W2000479819 cites W2316514474 @default.
• W2000479819 cites W2335626307 @default.
• W2000479819 doi "https://doi.org/10.1016/j.commatsci.2013.08.031" @default.
• W2000479819 hasPublicationYear "2014" @default.
• W2000479819 type Work @default.
• W2000479819 sameAs 2000479819 @default.
• W2000479819 citedByCount "5" @default.
• W2000479819 countsByYear W20004798192014 @default.
• W2000479819 countsByYear W20004798192016 @default.
• W2000479819 countsByYear W20004798192018 @default.
• W2000479819 countsByYear W20004798192019 @default.
• W2000479819 countsByYear W20004798192022 @default.
• W2000479819 crossrefType "journal-article" @default.
• W2000479819 hasAuthorship W2000479819A5035517477 @default.
• W2000479819 hasAuthorship W2000479819A5056727374 @default.
• W2000479819 hasConcept C121332964 @default.
• W2000479819 hasConcept C136498428 @default.
• W2000479819 hasConcept C147120987 @default.
• W2000479819 hasConcept C147597530 @default.
• W2000479819 hasConcept C152365726 @default.
• W2000479819 hasConcept C153294291 @default.
• W2000479819 hasConcept C181966813 @default.
• W2000479819 hasConcept C185592680 @default.
• W2000479819 hasConcept C189394030 @default.
• W2000479819 hasConcept C192562407 @default.
• W2000479819 hasConcept C22693506 @default.
• W2000479819 hasConcept C26873012 @default.
• W2000479819 hasConcept C2778288408 @default.
• W2000479819 hasConcept C41999313 @default.
• W2000479819 hasConcept C49040817 @default.
• W2000479819 hasConcept C57863236 @default.
• W2000479819 hasConcept C62520636 @default.
• W2000479819 hasConcept C80316258 @default.
• W2000479819 hasConcept C86025842 @default.
• W2000479819 hasConceptScore W2000479819C121332964 @default.
• W2000479819 hasConceptScore W2000479819C136498428 @default.
• W2000479819 hasConceptScore W2000479819C147120987 @default.
• W2000479819 hasConceptScore W2000479819C147597530 @default.
• W2000479819 hasConceptScore W2000479819C152365726 @default.
• W2000479819 hasConceptScore W2000479819C153294291 @default.
• W2000479819 hasConceptScore W2000479819C181966813 @default.
• W2000479819 hasConceptScore W2000479819C185592680 @default.
• W2000479819 hasConceptScore W2000479819C189394030 @default.
• W2000479819 hasConceptScore W2000479819C192562407 @default.
• W2000479819 hasConceptScore W2000479819C22693506 @default.
• W2000479819 hasConceptScore W2000479819C26873012 @default.
• W2000479819 hasConceptScore W2000479819C2778288408 @default.
• W2000479819 hasConceptScore W2000479819C41999313 @default.
• W2000479819 hasConceptScore W2000479819C49040817 @default.
• W2000479819 hasConceptScore W2000479819C57863236 @default.
• W2000479819 hasConceptScore W2000479819C62520636 @default.
• W2000479819 hasConceptScore W2000479819C80316258 @default.

• next