Burnett, AD orcid.org/0000-0003-2175-1893, Towler, CN and Kendrick, J (2019) Calculating the Complex Permittivity of Powdered Crystalline Materials. In: 2019 44th International Conference on Infrared, Millimeter, and Terahertz Waves (IRMMW-THz). 44th International Conference on Infrared, Millimeter, and Terahertz Waves, 01-06 Sep 2019, Paris, France. IEEE ISBN 978-1-5386-8286-9
Abstract
Solid-state density functional theory calculations including periodic boundary conditions have become well established for calculating the THz spectra of crystalline materials. Here we compare a range of DFT programs and calculation parameters including a number of van der Waals’ dispersive corrections in combination with our post-processing tool, PDielec, to calculate the complex permittivity of a range of powdered crystalline materials.
Metadata
Item Type: | Proceedings Paper |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2019 IEEE. Personal use of this material is permitted. Permission from IEEE must be obtained for all other uses, in any current or future media, including reprinting/republishing this material for advertising or promotional purposes, creating new collective works, for resale or redistribution to servers or lists, or reuse of any copyrighted component of this work in other works. |
Keywords: | Dispersion, Permittivity, Discrete Fourier transforms, Phonons, Correlation, Absorption, Crystals |
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) |
Funding Information: | Funder Grant number EPSRC EP/P007449/1 |
Depositing User: | Symplectic Publications |
Date Deposited: | 03 Jul 2019 09:56 |
Last Modified: | 25 Oct 2019 14:56 |
Published Version: | http://www.irmmw-thz2019.org/ |
Status: | Published |
Publisher: | IEEE |
Identification Number: | 10.1109/IRMMW-THz.2019.8874284 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:148080 |