FIRST-PRINCIPLES CALCULATIONS OF THECaF2(111), (110), AND (100) SURFACE ELECTRONIC AND BAND STRUCTURE

R. I. Eglitis (), H. Shi and G. Borstel
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R. I. Eglitis: Department of Physics, University of Osnabrueck, D-49069 Osnabrueck, Germany
H. Shi: Department of Physics, University of Osnabrueck, D-49069 Osnabrueck, Germany
G. Borstel: Department of Physics, University of Osnabrueck, D-49069 Osnabrueck, Germany

Surface Review and Letters (SRL), 2006, vol. 13, issue 02n03, 149-154

Abstract: We present and discuss the results of calculations of theCaF2bulk and surface electronic structure. Our results show, that the best agreement with experiment for the optical band gap (12.1 eV) can be obtained using a hybrid Hartree–Fock and density functional theory exchange functional, in which Hartree–Fock exchange is mixed with density functional theory exchange functionals, using Becke's three-parameter method, combined with the nonlocal correlation functionals by Perdew and Wang (10.96 eV). We also present calculations ofCaF2(111), (110), and (100) surfaces. Our calculated surface energies confirm that theCaF2(111)surface is the most stable one, in agreement with the experiment.

Keywords: Ab initiocalculations; CaF2; band structure; density functional theory (search for similar items in EconPapers)
Date: 2006
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DOI: 10.1142/S0218625X06008190

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