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Evidence of Coulomb correction and spin-orbit coupling in rare-earth dioxides CeO2, PrO2 and TbO2: An ab initio study

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Main Authors: Mohammed Benali, Kanoun, Ali Hussain, Reshak, Prof. Dr., Nawel, Kanoun-Bouayed, Souraya, Goumri-Said
Other Authors: mohammmed.kanoun@kaust.edu.sa
Format: Article
Language:English
Published: Elsevier B.V. 2013
Subjects:
Coulomb correction
Density functional theory (DFT)
Optical properties
Rare-earth oxides
Spin-orbit coupling
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/22917
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spelling my.unimap-229172013-01-10T03:29:54Z Evidence of Coulomb correction and spin-orbit coupling in rare-earth dioxides CeO2, PrO2 and TbO2: An ab initio study Mohammed Benali, Kanoun Ali Hussain, Reshak, Prof. Dr. Nawel, Kanoun-Bouayed Souraya, Goumri-Said mohammmed.kanoun@kaust.edu.sa maalidph@yahoo.co.uk Coulomb correction Density functional theory (DFT) Optical properties Rare-earth oxides Spin-orbit coupling Link to publisher's homepage at http://www.elsevier.com/ 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 2013-01-10T03:29:54Z 2013-01-10T03:29:54Z 2012-04 Article Journal of Magnetism and Magnetic Materials, vol. 324 (7), 2012, pages 1397–1405 0304-8853 http://www.sciencedirect.com/science/article/pii/S0304885311008195# http://hdl.handle.net/123456789/22917 en Elsevier B.V.
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic Coulomb correction
Density functional theory (DFT)
Optical properties
Rare-earth oxides
Spin-orbit coupling
spellingShingle Coulomb correction
Density functional theory (DFT)
Optical properties
Rare-earth oxides
Spin-orbit coupling
Mohammed Benali, Kanoun
Ali Hussain, Reshak, Prof. Dr.
Nawel, Kanoun-Bouayed
Souraya, Goumri-Said
Evidence of Coulomb correction and spin-orbit coupling in rare-earth dioxides CeO2, PrO2 and TbO2: An ab initio study
description Link to publisher's homepage at http://www.elsevier.com/
author2 mohammmed.kanoun@kaust.edu.sa
author_facet mohammmed.kanoun@kaust.edu.sa
Mohammed Benali, Kanoun
Ali Hussain, Reshak, Prof. Dr.
Nawel, Kanoun-Bouayed
Souraya, Goumri-Said
format Article
author Mohammed Benali, Kanoun
Ali Hussain, Reshak, Prof. Dr.
Nawel, Kanoun-Bouayed
Souraya, Goumri-Said
author_sort Mohammed Benali, Kanoun
title Evidence of Coulomb correction and spin-orbit coupling in rare-earth dioxides CeO2, PrO2 and TbO2: An ab initio study
title_short Evidence of Coulomb correction and spin-orbit coupling in rare-earth dioxides CeO2, PrO2 and TbO2: An ab initio study
title_full Evidence of Coulomb correction and spin-orbit coupling in rare-earth dioxides CeO2, PrO2 and TbO2: An ab initio study
title_fullStr Evidence of Coulomb correction and spin-orbit coupling in rare-earth dioxides CeO2, PrO2 and TbO2: An ab initio study
title_full_unstemmed Evidence of Coulomb correction and spin-orbit coupling in rare-earth dioxides CeO2, PrO2 and TbO2: An ab initio study
title_sort evidence of coulomb correction and spin-orbit coupling in rare-earth dioxides ceo2, pro2 and tbo2: an ab initio study
publisher Elsevier B.V.
publishDate 2013
url http://dspace.unimap.edu.my/xmlui/handle/123456789/22917
_version_ 1643793841221795840
score 13.222552

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