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【答案】应助回帖
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gzqdyouxia(金币+2, 1ST强帖+1): 谢谢指教 2011-05-13 17:46:08
以Ce3+掺杂LiBaF3为例
When Ce31 is incorporated in the LiBaF3 lattice, on a regular lattice site, it must be accompanied by a charge-compensating defect. We have considered as possible sites for Ce3+ in LiBaF3, the Li site and the Ba site, which leave, respectively, excess charges of 2+ and 1+ to be compensated.
(1) Ce3+ on a Ba site, plus an O2+ ion at a nearest F site.
(2) Ce3+ on a Ba site, plus an interstitial F- ion in the nearest neighbor region.
(3) Ce3+ on a Ba site, plus a vacancy at a nearest Li site.
(4) Ce3+ on a Ba site, plus a Li+ at a nearest Ba site.
(5) A Ba vacancy compensating for two Ce3+ substitutions at Ba sites.
(6) Ce3+ on a Li site, plus a vacancy at a nearest Ba site.
最终的计算结果是第(4)种方案合理 |
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