原子与分子物理学报2011，Vol.28Issue(3)：545-550,6.DOI:10.3969/j.issn.1000-0364.2011.03.027
双掺杂铌酸锂晶体的第一性原理研究
First principles study of doubly-doped LiNbO3
摘要
Abstract
The electronic structure and optical properties of doubly-doped lithium niobate crystals Mn: Fe:LiNbO3, Mn:Ru:LiNbO3 and Fe:Ru:LiNbO3 have been studied with the first principles in the paper. It was found that the deepness of impurity energy level is related to the atomic numbers of doped elements by the analysis of their electronic structures. The bigger the atomic number, the deeper the impurity level is. The absorption spectra of these doubly-doped lithium niobates were compared to those of single-doped lithium niobates, and it was found that the absorption of doubly-doped LiNbO3 increases drastically in the range of visible light, which is about three times that of single doped LiNbO3. There are two peaks 380nm and 590nm in the absorption spectrum of Mn:Fe:LiNbO3. Two peaks 450nm and 660nm occur in the absorption spectrum of Mn:Ru:LiNbO3, the absorptivity of which is higher than those of Mn:Fe:LiNbO3 and Fe:Ru:LiNbO3 in the visible range, while Fe:Ru:LiNbO3 has high absorptivity among 430nm and 600nm, and a little peak 770nm in the long wave length range. The calculation showed that the wave length used as recording light in nonvolatile holographic storage is located in the range of high absorptivity.关键词
第一性原理；铌酸锂；双掺杂；电子结构；吸收谱Key words
first-principles/ LiNbO3/ double-doping/ electronic structure/ absorption spectrum分类
数理科学引用本文复制引用
赵辉,林竹..双掺杂铌酸锂晶体的第一性原理研究[J].原子与分子物理学报,2011,28(3):545-550,6.基金项目
辽宁省自然科学基金(20082192) （20082192）
