Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds

Detalhes bibliográficos
Autor(a) principal: Merabet,Boualem
Data de Publicação: 2018
Outros Autores: Alamri,Hatem, Zaoui,Ali, Kacimi,S., Bejar,Moez, Dhahri,Essebsi
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Materials research (São Carlos. Online)
Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392018000204101
Resumo: A first principles investigation at the pressure 7 GPa of the optical properties of RVO4 (R= Eu, Ho, Lu) orthovanadates in the framework of the density functional theory (DFT) using the linearized-augmented plane-wave method is reported in order to predict new optical materials for continuous-wave lasers. The electronic structure of all orthovanadates is studied in zircon-type structure. DFT+U (Hubbard parameter found to be 8eV) calculations predict an antiferromagnetic and nonmagnetic insulating ground states -at ambient conditions- for (EuVO4, HoVO4) and LuVO4, respectively. The results show that these vanadates can be good candidates for laser-host materials, and indicate the possibility of material design to optimize the laser-host materials. The rare-earth ion-doped crystals could enhance the laser performances and improve the isolation characteristic of the optical isolators.
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spelling Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) CompoundsLSDA+UL/APW + loRVO4 orthovanadatesZirconOptical propertiesA first principles investigation at the pressure 7 GPa of the optical properties of RVO4 (R= Eu, Ho, Lu) orthovanadates in the framework of the density functional theory (DFT) using the linearized-augmented plane-wave method is reported in order to predict new optical materials for continuous-wave lasers. The electronic structure of all orthovanadates is studied in zircon-type structure. DFT+U (Hubbard parameter found to be 8eV) calculations predict an antiferromagnetic and nonmagnetic insulating ground states -at ambient conditions- for (EuVO4, HoVO4) and LuVO4, respectively. The results show that these vanadates can be good candidates for laser-host materials, and indicate the possibility of material design to optimize the laser-host materials. The rare-earth ion-doped crystals could enhance the laser performances and improve the isolation characteristic of the optical isolators.ABM, ABC, ABPol2018-01-01info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersiontext/htmlhttp://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392018000204101Materials Research v.21 n.2 2018reponame:Materials research (São Carlos. Online)instname:Universidade Federal de São Carlos (UFSCAR)instacron:ABM ABC ABPOL10.1590/1980-5373-mr-2016-0568info:eu-repo/semantics/openAccessMerabet,BoualemAlamri,HatemZaoui,AliKacimi,S.Bejar,MoezDhahri,Essebsieng2018-05-15T00:00:00Zoai:scielo:S1516-14392018000204101Revistahttp://www.scielo.br/mrPUBhttps://old.scielo.br/oai/scielo-oai.phpdedz@power.ufscar.br1980-53731516-1439opendoar:2018-05-15T00:00Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR)false
dc.title.none.fl_str_mv Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds
title Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds
spellingShingle Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds
Merabet,Boualem
LSDA+U
L/APW + lo
RVO4 orthovanadates
Zircon
Optical properties
title_short Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds
title_full Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds
title_fullStr Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds
title_full_unstemmed Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds
title_sort Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds
author Merabet,Boualem
author_facet Merabet,Boualem
Alamri,Hatem
Zaoui,Ali
Kacimi,S.
Bejar,Moez
Dhahri,Essebsi
author_role author
author2 Alamri,Hatem
Zaoui,Ali
Kacimi,S.
Bejar,Moez
Dhahri,Essebsi
author2_role author
author
author
author
author
dc.contributor.author.fl_str_mv Merabet,Boualem
Alamri,Hatem
Zaoui,Ali
Kacimi,S.
Bejar,Moez
Dhahri,Essebsi
dc.subject.por.fl_str_mv LSDA+U
L/APW + lo
RVO4 orthovanadates
Zircon
Optical properties
topic LSDA+U
L/APW + lo
RVO4 orthovanadates
Zircon
Optical properties
description A first principles investigation at the pressure 7 GPa of the optical properties of RVO4 (R= Eu, Ho, Lu) orthovanadates in the framework of the density functional theory (DFT) using the linearized-augmented plane-wave method is reported in order to predict new optical materials for continuous-wave lasers. The electronic structure of all orthovanadates is studied in zircon-type structure. DFT+U (Hubbard parameter found to be 8eV) calculations predict an antiferromagnetic and nonmagnetic insulating ground states -at ambient conditions- for (EuVO4, HoVO4) and LuVO4, respectively. The results show that these vanadates can be good candidates for laser-host materials, and indicate the possibility of material design to optimize the laser-host materials. The rare-earth ion-doped crystals could enhance the laser performances and improve the isolation characteristic of the optical isolators.
publishDate 2018
dc.date.none.fl_str_mv 2018-01-01
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392018000204101
url http://old.scielo.br/scielo.php?script=sci_arttext&pid=S1516-14392018000204101
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv 10.1590/1980-5373-mr-2016-0568
dc.rights.driver.fl_str_mv info:eu-repo/semantics/openAccess
eu_rights_str_mv openAccess
dc.format.none.fl_str_mv text/html
dc.publisher.none.fl_str_mv ABM, ABC, ABPol
publisher.none.fl_str_mv ABM, ABC, ABPol
dc.source.none.fl_str_mv Materials Research v.21 n.2 2018
reponame:Materials research (São Carlos. Online)
instname:Universidade Federal de São Carlos (UFSCAR)
instacron:ABM ABC ABPOL
instname_str Universidade Federal de São Carlos (UFSCAR)
instacron_str ABM ABC ABPOL
institution ABM ABC ABPOL
reponame_str Materials research (São Carlos. Online)
collection Materials research (São Carlos. Online)
repository.name.fl_str_mv Materials research (São Carlos. Online) - Universidade Federal de São Carlos (UFSCAR)
repository.mail.fl_str_mv dedz@power.ufscar.br
_version_ 1754212673732476928

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