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The incorporation site of Er in nanosized CaF.

作者信息

d'Acapito F, Pelli-Cresi S, Blanc W, Benabdesselam M, Mady F, Gredin P, Mortier M

机构信息

CNR-IOM-OGG, c/o ESRF, F-38043 Grenoble, France.

出版信息

J Phys Condens Matter. 2016 Dec 7;28(48):485301. doi: 10.1088/0953-8984/28/48/485301. Epub 2016 Sep 26.

DOI:10.1088/0953-8984/28/48/485301
PMID:27666409
Abstract

The incorporation site of Er dopants inserted at high and low concentration (respectively 5 and 0.5 mol%) in nanoparticles of CaF is studied by x-ray absorption spectroscopy (XAS) at the Er L edge. The experimental data are compared with the results of structural modeling based on density functional theory (DFT). DFT-based molecular dynamics is also used to simulate complete theoretical EXAFS spectra of the model structures. The result is that Er substitutes for Ca in the structure and in the low concentration case the dopant ions are isolated. At high concentration the rare earth ions cluster together binding Ca vacancies.

摘要

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