Kendrick, J orcid.org/0000-0002-9973-237X and Burnett, AD orcid.org/0000-0003-2175-1893 (2016) PDielec: The calculation of infrared and terahertz absorption for powdered crystals. Journal of Computational Chemistry, 37 (16). pp. 1491-1504. ISSN 0192-8651
Abstract
The Python package PDielec is described, which 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. Using an effective medium method, 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.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | (c) 2016, The Authors. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. |
Keywords: | infrared spectroscopy; terahertz spectroscopy; solid state DFT; permittivity; phonon; effective medium theory |
Dates: |
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Institution: | The University of Leeds |
Academic Units: | The University of Leeds > Faculty of Engineering & Physical Sciences (Leeds) > School of Chemistry (Leeds) > Physical Chemistry (Leeds) |
Depositing User: | Symplectic Publications |
Date Deposited: | 11 Feb 2016 11:08 |
Last Modified: | 12 Dec 2024 11:44 |
Published Version: | http://dx.doi.org/10.1002/jcc.24344 |
Status: | Published |
Publisher: | Wiley |
Identification Number: | 10.1002/jcc.24344 |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:94924 |