SITE SELECTIVITY IN ZRO2-DOPED Y2O3 EVIDENCED BY X-RAY-ABSORPTION SPECTRA CALCULATIONS

被引：16

作者：

CROCOMBETTE, JP

JOLLET, F

机构：

[1] DSM, CEA, Centre d'Etudes Nucleaires de Saclay, Gif-sur-Yvette

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 1994年 / 6卷 / 40期

关键词：

D O I：

10.1088/0953-8984/6/40/025

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The doping of Y2O3 by ZrO2 leads to two possible sites for Zr cation substitution. Configuration-interaction-based calculations of the cation L(2) x-ray absorption edge shape of Y2O3 ZrO2 and ZrO2-doped Y2O3, explicitly taking into account the exact first-neighbour surrounding of the cation acting through crystal-field splitting and hopping terms, allows us to predict a site selectivity for Zr in the substitution for Y atoms.

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页码：8341 / 8348

页数：8

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