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Updated: May 30, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
Published on: October 12, 2019
First-principles calculation of spectral features, chemical shift and absolute threshold of ELNES and XANES using a
Teruyasu Mizoguchi1, Isao Tanaka, Shang-Peng Gao
1Institute of Engineering Innovation, University of Tokyo, 2-11-16, Yayoi, Bunkyo, Tokyo 113-8656, Japan.
Abstract:
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. TiO(2) (rutile), TiO(2) (anatase), SrTiO(3), Ti(2)O(3), Al(2)O(3), AlN and β-Ga(2)O(3), 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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