Ab initio calculations of the hydrogen centres in CaF2 and BaF2

DC FieldValueLanguage
dc.contributor.authorShi, H.
dc.contributor.authorEglitis, R. I.
dc.contributor.authorBorstel, G.
dc.date.accessioned2021-12-23T16:08:53Z-
dc.date.available2021-12-23T16:08:53Z-
dc.date.issued2007
dc.identifier.issn09538984
dc.identifier.urihttps://osnascholar.ub.uni-osnabrueck.de/handle/unios/8495-
dc.description.abstractAs an extension of our previous studies dealing with bulk and surface F centres in CaF2 and BaF2, we have calculated the hydrogen impurity in CaF2 and BaF2 crystals. Our calculated absorption energy for the hydrogen impurity in CaF2 (8.17 eV) is close to the experimental result (7.65 eV). The band and electronic structures are calculated and compared to the F centre case. We found that insertion of the hydrogen impurity in the bulk does not cause significant relaxation of the neighbouring atoms, but the relaxation of the atoms around the hydrogen impurity at surfaces is not negligible any more. We also observe a strengthening of the surface hydrogen centre and metal chemical bond with respect to the bulk.
dc.language.isoen
dc.publisherIOP PUBLISHING LTD
dc.relation.ispartofJOURNAL OF PHYSICS-CONDENSED MATTER
dc.subjectALKALINE-EARTH FLUORIDES
dc.subjectCALCIUM-FLUORIDE
dc.subjectELECTRONIC-STRUCTURE
dc.subjectF-CENTERS
dc.subjectHARTREE-FOCK
dc.subjectPBTIO3
dc.subjectPhysics
dc.subjectPhysics, Condensed Matter
dc.subjectRELAXATION
dc.subjectSRTIO3
dc.subjectSURFACES
dc.subjectULTRAVIOLET
dc.titleAb initio calculations of the hydrogen centres in CaF2 and BaF2
dc.typejournal article
dc.identifier.doi10.1088/0953-8984/19/5/056007
dc.identifier.isiISI:000243792200009
dc.description.volume19
dc.description.issue5
dc.contributor.orcid0000-0002-8772-257X
dc.contributor.researcheridA-6014-2012
dc.publisher.placeDIRAC HOUSE, TEMPLE BACK, BRISTOL BS1 6BE, ENGLAND
dcterms.isPartOf.abbreviationJ. Phys.-Condes. Matter
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