Dopant occupancy and structural stability of doped lithium niobate crystals
Dopant occupancy and structural stability of doped lithium niobate crystals
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DOI：
10.1103/physrevb.73.064113
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发表时间：
2006-02
影响因子：
3.7
通讯作者：
D. Xue;Xiangke He
中科院分区：
文献类型：
--
作者：
D. Xue;Xiangke He
基于键价模型，建立了一种确定掺杂剂在铌酸锂（LN）晶格中占位的方法。掺杂剂的位置可以很容易地分配通过比较其正常和计算的价态的偏差，当这样的掺杂剂是任意放置在两个${\marthm {Li}}^{+}$和${\marthm {Nb}}^{5+}$网站，分别。此外，参数全局不稳定性指数被用来表征掺杂LN晶体的结构不稳定性。LN晶格中的掺杂剂占据率及其与LN基质的相互作用通过结构稳定性定量地理解。本文进一步得到了各种掺杂剂的计算阈值。
On the basis of the bond valence model, an approach is established to determine the dopant occupancy in the lithium niobate (LN) crystallographic frame. The dopant location can be easily assigned by comparing the deviation of its normal and calculated valence states, when such a dopant is arbitrarily placed in both ${\mathrm{Li}}^{+}$ and ${\mathrm{Nb}}^{5+}$ sites, respectively. Further, the parameter Global Instability Index is used to characterize the structural instability of doped LN crystals. The dopant occupancy in the LN crystallographic frame and its interaction with the LN matrix are quantitatively understood by the structural stability. Calculated threshold values of various dopants are further obtained in the present work.