First-principles calculation of oxygen K-electron energy loss near edge structure of HfO2
First-principles calculation of oxygen K-electron energy loss near edge structure of HfO2
复制标题
HfO2 边缘结构附近氧 K 电子能量损失的第一性原理计算
DOI：
10.1088/0953-8984/21/10/104212
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发表时间：
2009
期刊：
影响因子：
--
通讯作者：
Y. Ikuhara
中科院分区：
文献类型：
--
作者：
T. Mizoguchi;M. Saitoh;M. Saitoh;Y. Ikuhara
采用第一性原理全势缀加平面波加定域轨道（APW+lo）方法计算了单斜晶系、四斜晶系和立方晶系HfO 2的氧K电子近边结构能量损失（ELNES）.在计算中考虑了相对论效应和核孔效应，成功地再现了实验氧K ELNES。第一、第二、第三和第四峰分别源自与Hf d-eg、d-t2 g、s和p组分杂化的氧p组分。结果表明，不同晶型间的光谱差异主要是由Hf在晶体中的局域结构引起的。
Oxygen K-electron energy loss near edge structures (ELNES) of monoclinic, tetragonal, and cubic HfO2 were calculated by the first-principles full-potential augmented plane wave plus local orbitals (APW+lo) method. By considering the relativistic effect as well as the core-hole effect in the calculation, the experimental oxygen K ELNES was successfully reproduced. The first, second, third, and fourth peaks originate from oxygen p components hybridized with Hf d-eg, d-t2g, s, and p components, respectively. It was found that the spectral differences among the polymorphs are mainly caused by the local structure of the Hf in the crystal.
影响因子：
64.8
作者：
Kimoto, Koji;Asaka, Toru;Ishizuka, Kazuo
通讯作者：
Ishizuka, Kazuo
影响因子：
8.6
作者：
Varela, M;Findlay, SD;Pennycook, SJ
通讯作者：
Pennycook, SJ