Evidence of Coulomb correction and spinorbit coupling in rare-earth dioxides CeO 2, PrO 2 and TbO 2: An ab initio study
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AbstractThe current study investigates the structural, elastic, electronic and optical properties of CeO 2, PrO 2 and TbO 2 using the full potential (linearized) augmented plane wave plus local orbital method within the WuCohen generalized gradient approximation (GGA) with Hubbard (U) correction and spinorbit coupling (SOC). The GGAU implementation lead us to describe correctly the relativistic effect on 4f electrons for CeO 2. We clarify that the inclusion of the Hubbard U parameter and the spinorbit coupling are responsible for the ferromagnetic insulating of PrO 2 and TbO 2. The magnetic description is achieved by the spin-density contours and magnetic moment calculations, where we show the polarization of oxygen atoms from the rare earth atoms. The mechanical stability is shown via the elastic constants calculations. The optical properties, namely the dielectric function and the reflectivity are calculated for radiation up to 12 eV, giving interesting optoelectronic properties to these dioxides. © 2011 Elsevier B.V. All rights reserved.
SponsorsA part of calculations with Wien2k and VASP codes have been performed in ISCF computers of FUNDP University (Belgium) during the research stays of S.G.-S. and M.B.K. VASP calculations were carried out partially in the Beowulf class heterogeneous computer cluster at KAUST. S.G.-S. and M.B.K. wish to thank Alberto Otero de la Roza from Universidad de Oviedo (Spain) for providing us with RUNWIEN code. For the author A.H.R., his work was supported from the program RDI of the Czech Republic, the project CENAKVA (No. CZ.1.05/2.1.00/01.0024), the Grant no. 152/2010/Z of the Grant Agency of the University of South Bohemia. School of Material Engineering, Malaysia University of Perlis, P.O. Box 77, d/a Pejabat Pos Besar, 01007 Kangar, Perlis, Malaysia.