Evidence of Coulomb correction and spinorbit coupling in rare-earth dioxides CeO 2, PrO 2 and TbO 2: An ab initio study

Handle URI:
http://hdl.handle.net/10754/562137
Title:
Evidence of Coulomb correction and spinorbit coupling in rare-earth dioxides CeO 2, PrO 2 and TbO 2: An ab initio study
Authors:
Kanoun, Mohammed; Reshak, A. H.; Kanoun-Bouayed, Nawel; Goumri-Said, Souraya
Abstract:
The 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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)
Publisher:
Elsevier
Journal:
Journal of Magnetism and Magnetic Materials
Issue Date:
Apr-2012
DOI:
10.1016/j.jmmm.2011.11.050
Type:
Article
ISSN:
03048853
Sponsors:
A 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.
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorKanoun, Mohammeden
dc.contributor.authorReshak, A. H.en
dc.contributor.authorKanoun-Bouayed, Nawelen
dc.contributor.authorGoumri-Said, Sourayaen
dc.date.accessioned2015-08-03T09:45:39Zen
dc.date.available2015-08-03T09:45:39Zen
dc.date.issued2012-04en
dc.identifier.issn03048853en
dc.identifier.doi10.1016/j.jmmm.2011.11.050en
dc.identifier.urihttp://hdl.handle.net/10754/562137en
dc.description.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.en
dc.description.sponsorshipA 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.en
dc.publisherElsevieren
dc.subjectCoulomb correctionen
dc.subjectDFTen
dc.subjectOptical propertiesen
dc.subjectRare-earth oxidesen
dc.subjectSpin-orbit couplingen
dc.titleEvidence of Coulomb correction and spinorbit coupling in rare-earth dioxides CeO 2, PrO 2 and TbO 2: An ab initio studyen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.identifier.journalJournal of Magnetism and Magnetic Materialsen
dc.contributor.institutionSchool of Complex Systems, FFWP-South Bohemia University, Nove Hrady 37333, Czech Republicen
dc.contributor.institutionSchool of Material Engineering, Malaysia University of Perlis, d/a Pejabat Pos Besar, 01007 Kangar, Perlis, Malaysiaen
dc.contributor.institutionPES, LPT, Université de Tlemcen, Algeriaen
kaust.authorKanoun, Mohammeden
kaust.authorGoumri-Said, Sourayaen
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