The defect aggregation of RE3+ (RE = Y, La ∼ Lu) in MF2 (M = Ca, Sr, Ba) fluorites

被引：43

作者：

Ma, Fengkai ^{[1
,2
,3
]}

Su, Fang ^{[1
]}

Zhou, Rongfu ^{[1
]}

Ou, Yiyi ^{[1
]}

Xie, Liujing ^{[1
]}

Liu, Chunmeng ^{[1
]}

Jiang, Dapeng ^{[2
,3
]}

Zhang, Zhen ^{[2
,3
]}

Wu, Qinghui ^{[2
,3
]}

Su, Liangbi ^{[2
,3
]}

Liang, Hongbin ^{[1
]}

机构：

[1] Sun Yat Sen Univ, Sch Chem, MOE Key Lab Bioinorgan & Synthet Chem, KLGHEI Environm & Energy Chem, Guangzhou 510275, Peoples R China

[2] Chinese Acad Sci, Shanghai Inst Ceram, State Key Lab High Performance Ceram & Superfine, Shanghai 201899, Peoples R China

[3] Univ Chinese Acad Sci, Ctr Mat Sci & Optoelect Engn, Beijing 100049, Peoples R China

来源：

MATERIALS RESEARCH BULLETIN | 2020年 / 125卷

基金：

中国国家自然科学基金;

关键词：

Trivalent lanthanide clusters; Fluorites; Cubic and square antiprism sublattice; ANION-EXCESS FLUORITES; PARAMAGNETIC-RESONANCE; CRYSTAL-STRUCTURE; CENTERS; SPECTRA; REORIENTATION; SPECTROSCOPY; RELAXATION; PARAMETERS; PRESSURE;

D O I：

10.1016/j.materresbull.2020.110788

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The 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.

引用

页数：12

共 54 条

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