The defect aggregation of RE3+ (RE = Y, La similar to Lu) in MF2 (M = Ca, Sr, Ba) fluorites
文献类型：期刊论文
| 作者 | Ma, FK; Su, F; Zhou, RF; Ou, YY; Xie, LJ; Liu, CM; Jiang, DP; Zhang, Z; Wu, QH; Su, LB |
| 刊名 | MATERIALS RESEARCH BULLETIN
 |
| 出版日期 | 2020-05-01 |
| ISSN号 | 0025-5408 |
| DOI | 10.1016/j.materresbull.2020.110788 |
| 文献子类 | Article |
| 英文摘要 | 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. |
| WOS关键词 | ANION-EXCESS FLUORITES ; PARAMAGNETIC-RESONANCE ; CRYSTAL-STRUCTURE ; CENTERS ; SPECTRA ; REORIENTATION ; SPECTROSCOPY ; RELAXATION ; PARAMETERS ; PRESSURE |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 源URL | [http://ir.sic.ac.cn/handle/331005/28103]  |
| 专题 | 中国科学院上海硅酸盐研究所 |
| 推荐引用方式 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). |
入库方式： OAI收割
来源：上海硅酸盐研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。