赝势
氧烷
激发态
原子物理学
化学
平面波
谱线
吸收(声学)
金红石
分子物理学
材料科学
物理
光学
天文
复合材料
有机化学
作者
Teruyasu Mizoguchi,Isao Tanaka,Shang Gao,Chris J. Pickard
标识
DOI:10.1088/0953-8984/21/10/104204
摘要
Spectral features, chemical shifts, and absolute thresholds of electron energy loss near-edge structure (ELNES) and x-ray absorption near-edge structure (XANES) for selected compounds, i.e. TiO2 (rutile), TiO2 (anatase), SrTiO3, Ti2O3, Al2O3, AlN and β-Ga2O3, were calculated by a plane wave pseudopotential method. Experimental ELNES/XANES of those compounds were well reproduced when an excited pseudopotential, which includes a core hole, was used. In addition to the spectral features, it was found that chemical shifts among different compounds were also reproduced by correcting the contribution of the excited pseudopotentials to the energy of the core orbital.
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