{"data":{"id":"10.6084/m9.figshare.c.2115038.v1","type":"dois","attributes":{"doi":"10.6084/m9.figshare.c.2115038.v1","prefix":"10.6084","suffix":"m9.figshare.c.2115038.v1","identifiers":[],"alternateIdentifiers":[],"creators":[{"name":"Qi, Yuan-yuan","givenName":"Yuan-yuan","familyName":"Qi","affiliation":[],"nameIdentifiers":[]},{"name":"Mu, Yi","givenName":"Yi","familyName":"Mu","affiliation":[],"nameIdentifiers":[]},{"name":"Cheng, Yan","givenName":"Yan","familyName":"Cheng","affiliation":[],"nameIdentifiers":[]},{"name":"Ji, Guang-Fu","givenName":"Guang-Fu","familyName":"Ji","affiliation":[],"nameIdentifiers":[]}],"titles":[{"title":"Pressure effect on electronic, elastic and optical properties of Eu:CaF\u003csub\u003e2\u003c/sub\u003e crystal: a first-principles study"}],"publisher":"Taylor \u0026 Francis","container":{},"publicationYear":2015,"subjects":[{"subject":"Science Policy"},{"subject":"Mathematics"},{"subject":"FOS: Mathematics","schemeUri":"http://www.oecd.org/science/inno/38235147.pdf","subjectScheme":"Fields of Science and Technology (FOS)"},{"subject":"Biological Sciences"},{"subject":"Earth and Environmental Sciences"},{"subject":"Medicine"},{"subject":"Physics"},{"subject":"Engineering"}],"contributors":[],"dates":[{"date":"2015-12-05","dateType":"Created"},{"date":"2019-08-19","dateType":"Updated"},{"date":"2015","dateType":"Issued"}],"language":null,"types":{"ris":"GEN","bibtex":"misc","citeproc":"article","schemaOrg":"Collection","resourceType":"Collection","resourceTypeGeneral":"Collection"},"relatedIdentifiers":[{"relationType":"IsIdenticalTo","relatedIdentifier":"10.6084/m9.figshare.c.2115038","relatedIdentifierType":"DOI"}],"relatedItems":[],"sizes":[],"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":"The structure, electronic structure, elastic and optical properties of pure CaF\u003csub\u003e2\u003c/sub\u003e and Eu:CaF\u003csub\u003e2\u003c/sub\u003e are investigated by performing the generalized gradient approximation in the frame of density functional theory. The obtained lattice constant, band structure, elastic constants and imaginary part of dielectric function of pure CaF\u003csub\u003e2\u003c/sub\u003e agree well with the experimental and other theoretical results. These properties of Eu:CaF\u003csub\u003e2\u003c/sub\u003e are also calculated, and it follows that Eu doping leads to the crystal structure distorted, as well as the spin polarization of the system. Especially an impurity band is introduced in the bandgap, above the Fermi level, in the band structure of the Eu:CaF\u003csub\u003e2\u003c/sub\u003e, narrowing the bandgap. In addition, it is observed that the optical peaks of Eu:CaF\u003csub\u003e2\u003c/sub\u003e shift towards the longer wavelength side, and the peak intensities drop compared with pure CaF\u003csub\u003e2\u003c/sub\u003e. Furthermore, Eu doping induces a series of new peaks in the optical properties, which is probably caused by the transitions of the 4f electrons of the Eu atoms. It is worth mentioning that the effect of pressure on the optical properties of Eu:CaF\u003csub\u003e2\u003c/sub\u003e is also studied, we can hold that the optical peaks will have a blueshift.","descriptionType":"Abstract"}],"geoLocations":[],"fundingReferences":[],"xml":"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","url":"https://tandf.figshare.com/collections/Pressure_effect_on_electronic_elastic_and_optical_properties_of_Eu_CaF_sub_2_sub_crystal_a_first_principles_study/2115038/1","contentUrl":null,"metadataVersion":2,"schemaVersion":"http://datacite.o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