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Dataset relating to 'PDielec: The Calculation of Infrared and Terahertz Absorption for Powdered Crystals'
Citation
Kendrick, John and Burnett, Andrew (2015) Dataset relating to 'PDielec: The Calculation of Infrared and Terahertz Absorption for Powdered Crystals'. University of Leeds. [Dataset] https://doi.org/10.5518/21
Dataset description
This data set includes ASCII data for all figures described in the paper entitled PDielec: The Calculation of Infrared and Terahertz Absorption for Powdered Crystals. All data was generated using the PDielec package. The Python package PDielec calculates the infrared absorption characteristics of a crystalline material supported in a non absorbing medium. PDielec post processes solid state quantum mechanical and molecular mechanical calculations of the phonons and dielectric response of the crystalline material. The package calculates the internal electric field arising from different particle morphologies and calculates the resulting shift in absorption frequency and intensity arising from the coupling between a phonon and the internal field. The theory of the approach is described, followed by a description of the implementation within PDielec. Finally a section providing several examples of its application is given.
Files
Documentation
Readme.txt [607B]  |
Readme.txt [607B] 
Readme.txt [607B] Data
Figure 2 [122kB] |
Figure 3 [75kB] |
Figure 4 [316kB] |
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Figure 6 [194kB] |
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Figure 8 [210kB] |
Figure 9 [427kB] |
Figure 11 [470kB] |
Figure 12a [65kB] |
Figure 12b [33kB] |
Figure 12c [100kB] |