{"data":{"id":"10.6084/m9.figshare.5816352","type":"dois","attributes":{"doi":"10.6084/m9.figshare.5816352","prefix":"10.6084","suffix":"m9.figshare.5816352","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Boualem Merabet","affiliation":[],"nameIdentifiers":[]},{"name":"Alamri, Hatem","nameType":"Personal","givenName":"Hatem","familyName":"Alamri","affiliation":[],"nameIdentifiers":[]},{"name":"Zaoui, Ali","nameType":"Personal","givenName":"Ali","familyName":"Zaoui","affiliation":[],"nameIdentifiers":[]},{"name":"S. Kacimi","affiliation":[],"nameIdentifiers":[]},{"name":"Moez Bejar","affiliation":[],"nameIdentifiers":[]},{"name":"Essebsi Dhahri","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds"}],"publisher":"SciELO journals","container":{},"publicationYear":2018,"subjects":[{"subject":"90499 Chemical Engineering not elsewhere classified","subjectScheme":"FOR"},{"subject":"FOS: Chemical engineering","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Chemical engineering","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"91207 Metals and Alloy Materials","subjectScheme":"FOR"},{"subject":"FOS: Materials engineering","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"FOS: Materials engineering","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"91299 Materials Engineering not elsewhere classified","subjectScheme":"FOR"}],"contributors":[],"dates":[{"date":"2018-01-24","dateType":"Created"},{"date":"2018-01-24","dateType":"Updated"},{"date":"2018","dateType":"Issued"}],"language":null,"types":{"ris":"DATA","bibtex":"misc","citeproc":"dataset","schemaOrg":"Dataset","resourceType":"Dataset","resourceTypeGeneral":"Dataset"},"relatedIdentifiers":[{"relationType":"IsSupplementTo","relatedIdentifier":"10.1590/1980-5373-mr-2016-0568","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":["2331600 Bytes"],"formats":[],"version":null,"rightsList":[{"rights":"Creative Commons Attribution 4.0 International","rightsUri":"https://creativecommons.org/licenses/by/4.0/legalcode","schemeUri":"https://spdx.org/licenses/","rightsIdentifier":"cc-by-4.0","rightsIdentifierScheme":"SPDX"}],"descriptions":[{"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.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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","url":"https://scielo.figshare.com/articles/Ab_initio_LSDA_U_Study_of_Optical_Properties_of_RVO4_R_Eu_Ho_Lu_Compounds/5816352","contentUrl":null,"metadataVersion":1,"schemaVersion":"http://datacite.org/schema/kernel-4","source":"mds","isActive":true,"state":"findable","reason":null,"viewCount":0,"viewsOverTime":[],"downloadCount":0,"downloadsOverTime":[],"referenceCount":0,"citationCount":0,"citationsOverTime":[],"partCount":0,"partOfCount":0,"versionCount":0,"versionOfCount":0,"created":"2018-01-24T02:44:10.000Z","registered":"2018-01-24T02:44:11.000Z","published":"2018","updated":"2020-08-30T21:23:07.000Z"},"relationships":{"client":{"data":{"id":"figshare.ars","type":"clients"}},"provider":{"data":{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