RETRACTED: First-principles calculations of the CaF2 bulk and surface electronic structure (Retracted article. See vol 243 pg 555 2006)

DC FieldValueLanguage
dc.contributor.authorShi, H
dc.contributor.authorEglitis, RI
dc.contributor.authorBorstel, G
dc.date.accessioned2021-12-23T16:03:18Z-
dc.date.available2021-12-23T16:03:18Z-
dc.date.issued2005
dc.identifier.issn03701972
dc.identifier.urihttps://osnascholar.ub.uni-osnabrueck.de/handle/unios/5908-
dc.description.abstractWe present and discuss the results of calculations of the CaF2 bulk and surface electronic structure. These are based on the ab initio Hartree-Fock (HF) method with electron correlation corrections and on Density Functional Theory (DFT) calculations with different exchange-correlation functionals, including hybrid exchange techniques. Both approaches use the localised Gaussian-type basis set. According to our calculations the ab initio HF method considerably overestimates (20.77 eV) the optical band gap, whereas the density functional calculations based on the Kohn-Sham equation with a number of exchange-correlation functionals, including local density approximation (LDA) (8.72 eV), generalized gradient approximations (GGA) by Perdew and Wang (PW) (8.51 eV), and Perdew, Burke, and Emzerhof (PBE) (8.45 eV) underestimate it. Our results show that the best agreement with experiment (12.1 eV) can be obtained using a hybrid HF-DFT exchange functional, in which Hartree-Fock exchange is mixed with DFT exchange functionals, using Beckes three parameter method, combined with the non-local correlation functionals by Perdew and Wang (B3PW) (10.96 eV). We also present calculations of CaF2(111), (110), and (100) surfaces. Our calculated surface energies using the hybrid B3PW method confirm that the CaF2(111) surface is the most stable one, in agreement with the experiment.
dc.language.isoen
dc.publisherWILEY-V C H VERLAG GMBH
dc.relation.ispartofPHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
dc.subjectAB-INITIO
dc.subjectABSORPTION
dc.subjectBATIO3
dc.subjectCRYSTAL
dc.subjectOPTIMIZATION
dc.subjectPERIODIC-SYSTEMS
dc.subjectPhysics
dc.subjectPhysics, Condensed Matter
dc.subjectSRTIO3
dc.titleRETRACTED: First-principles calculations of the CaF2 bulk and surface electronic structure (Retracted article. See vol 243 pg 555 2006)
dc.typejournal article
dc.identifier.doi10.1002/pssb.200540069
dc.identifier.isiISI:000231506200013
dc.description.volume242
dc.description.issue10
dc.description.startpage2041
dc.description.endpage2050
dc.contributor.researcheridA-6014-2012
dc.identifier.eissn15213951
dc.publisher.placePOSTFACH 101161, 69451 WEINHEIM, GERMANY
dcterms.isPartOf.abbreviationPhys. Status Solidi B-Basic Solid State Phys.
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