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Dataset relating to 'PDielec: The Calculation of Infrared and Terahertz Absorption for Powdered Crystals'

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.

Keywords: Complex Dielectric Permittivity, Infrared Intensity, Effective Medium Approximation, Terahertz
Subjects: F000 - Physical sciences > F100 - Chemistry > F170 - Physical chemistry
F000 - Physical sciences > F100 - Chemistry > F180 - Analytical chemistry
F000 - Physical sciences > F200 - Materials science
F000 - Physical sciences > F300 - Physics > F320 - Chemical physics
F000 - Physical sciences > F300 - Physics > F320 - Chemical physics > F321 - Solid-state physics
H000 - Engineering > H600 - Electronic & electrical engineering > H690 - Electronic & electrical engineering not elsewhere classified
Divisions: Faculty of Engineering > School of Electronic and Electrical Engineering
Faculty of Engineering > School of Electronic and Electrical Engineering > Institute of Microwaves and Photonics
Faculty of Mathematics and Physical Sciences > School of Chemistry
Related resources:
LocationType
http://doi.org/10.5281/zenodo.45412Software
http://dx.doi.org/10.1002/jcc.24344Publication
http://eprints.whiterose.ac.uk/94924/Publication
License: Creative Commons Attribution 4.0 International (CC BY 4.0)
Date deposited: 26 Nov 2015 18:43
URI: http://archive.researchdata.leeds.ac.uk/id/eprint/19

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