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28 February 2017 Predicting the 1s core level spectroscopy of BP using the first principles
Jun Fang Wu
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Proceedings Volume 10256, Second International Conference on Photonics and Optical Engineering; 1025603 (2017) https://doi.org/10.1117/12.2268701
Event: Second International Conference on Photonics and Optical Engineering, 2016, Xi'an, China
Abstract
The 3D model of BP was built, the supercell model of BP was rebuilt, and created a core hole on a boron atom and the phosphorus atom using supercell model of BP. The 1s core level spectroscopy of BP with and without a core hole have been calculated using the first principles by simulation. Studying on the 1s core level spectroscopy of BP with and without a core hole, the core hole effects were investigated by comparison of the 1s core level spectroscopy of BP with and without a core hole. The core hole effects affect peak position and the width of energy of the 1s core level spectroscopy for BP. The core hole effects is that the peak position moves toward low energy and the width of energy becomes smaller.
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Jun Fang Wu "Predicting the 1s core level spectroscopy of BP using the first principles", Proc. SPIE 10256, Second International Conference on Photonics and Optical Engineering, 1025603 (28 February 2017); https://doi.org/10.1117/12.2268701
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KEYWORDS
Spectroscopy
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