Ab-initio multiplet calculation of oxygen vacancy effect on Ti-L2,3 electron energy loss near edge structures of BaTiO3
Ab-initio multiplet calculation of oxygen vacancy effect on Ti-L2,3 electron energy loss near edge structures of BaTiO3
复制标题
氧空位对 BaTiO3 边缘结构附近 Ti-L2,3 电子能量损失影响的从头算多重态计算
DOI：
10.1063/1.3663543
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发表时间：
2011
影响因子：
4
通讯作者：
T. Mizoguchi
中科院分区：
文献类型：
--
作者：
S. Ootsuki;H. Ikeno;Y. Umeda;H. Moriwake;A. Kuwabara;O. Kido;Satoko Ueda;I. Tanaka;Y. Fujikawa;T. Mizoguchi
通过从头算多重态计算，从理论上研究了氧空位对BaTiO3的Ti-L2，3电子能量损失近边结构的影响。氧空位的存在不仅影响了最近邻钛位的光谱特征，也影响了远离氧空位的钛位的光谱特征。研究了不同氧空位浓度对薄膜性能的影响。基于这项研究，得出了用Ti-L2，3 ENES检测氧空位的下限约为1%的结论。
The effect of oxygen vacancy on Ti-L2,3 electron energy-loss near-edge structures (ELNES) of BaTiO3 was theoretically investigated through ab initio multiplet calculation. The presence of an oxygen vacancy influences spectral features not only at the nearest neighbor Ti site but also at Ti sites further from the oxygen vacancy. The effects of different oxygen vacancy concentrations were also investigated. Based on this study, it was concluded that the detection limit for oxygen vacancy with Ti-L2,3 ELNES is approximately 1%.
3d 过渡金属一氧化物的 L_<2,3> ELNES/XANES 的第一原理多电子计算
DOI：
--
发表时间：
2006
期刊：
Ultramicroscopy 106
影响因子：
--
作者：
H.Ikeno;T.Mizoguchi;Y.Koyama;Y.Kumagai;I.Tanaka
通讯作者：
I.Tanaka
影响因子：
64.8
作者：
Muller, DA;Nakagawa, N;Hwang, HY
通讯作者：
Hwang, HY