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The defect aggregation of RE3+ (RE = Y, La similar to Lu) in MF2 (M = Ca, Sr, Ba) fluorites
Ma, FK; Su, F; Zhou, RF; Ou, YY; Xie, LJ; Liu, CM; Jiang, DP; Zhang, Z; Wu, QH; Su, LB; Liang, HB
2020-05-01
Source PublicationMATERIALS RESEARCH BULLETIN
ISSN0025-5408
SubtypeArticle
AbstractThe clustering of trivalent lanthanide-doped fluorite was divided into four stages. Characters of the first three stage discrete clusters were studied by the density functional theory (DFT) based first principles calculation in the work. The results revealed the relative stabilities of first stage C(4v )and C-3v were intimately correlated with that of the second and third stage clusters. The more stable C-4v with interstitial F-i(-) at the nearest site would stabilize the second cubic sublattice centers and C-3v with F-i(-) at next nearest site for the third square antiprism clusters. The lattice mismatch and projected density of states (pDOS) results indicated that coupling of electrostatic, strain, bonding and hybridization among F-i(-), RE3+ and surrounded lattice anions controlled the site occupation and the correlations. The clusters and clustering features could be modulated and utilized to tune up- and down-conversion photoluminescence for designing of new lanthanide-doped fluorite materials.
DOI10.1016/j.materresbull.2020.110788
WOS KeywordANION-EXCESS FLUORITES ; PARAMAGNETIC-RESONANCE ; CRYSTAL-STRUCTURE ; CENTERS ; SPECTRA ; REORIENTATION ; SPECTROSCOPY ; RELAXATION ; PARAMETERS ; PRESSURE
Language英语
WOS Research AreaMaterials Science
PublisherPERGAMON-ELSEVIER SCIENCE LTD
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Document Type期刊论文
Identifierhttp://ir.sic.ac.cn/handle/331005/28103
Collection中国科学院上海硅酸盐研究所
Recommended Citation
GB/T 7714
Ma, FK,Su, F,Zhou, RF,et al. The defect aggregation of RE3+ (RE = Y, La similar to Lu) in MF2 (M = Ca, Sr, Ba) fluorites[J]. MATERIALS RESEARCH BULLETIN,2020.
APA Ma, FK.,Su, F.,Zhou, RF.,Ou, YY.,Xie, LJ.,...&Liang, HB.(2020).The defect aggregation of RE3+ (RE = Y, La similar to Lu) in MF2 (M = Ca, Sr, Ba) fluorites.MATERIALS RESEARCH BULLETIN.
MLA Ma, FK,et al."The defect aggregation of RE3+ (RE = Y, La similar to Lu) in MF2 (M = Ca, Sr, Ba) fluorites".MATERIALS RESEARCH BULLETIN (2020).
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