Burnett, AD orcid.org/0000-0003-2175-1893 and Kendrick, J (2022) Determining the THz and Infrared Spectral Properties of Single Crystals and Thin Crystalline Films from First Principles. In: Proceedings of the 2022 47th International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz). 2022 47th International Conference on Infrared, Millimeter and Terahertz Waves (IRMMW-THz), 28 Aug - 02 Sep 2022, Delft, Netherlands. IEEE ISBN 978-1-7281-9428-8
Abstract
We present recent developments to the software packaged PDielec that can be used to post-process solid-state DFT calculations to determine the THz spectra of single crystals and thin crystalline films, including effects of crystalline orientation, beam incidence angle and beam polarisation, allowing the full interpretation of complex THz spectra. We use the explosive Cyclotrimethylenetrinitramine (RDX) as a previously well studied example.
Metadata
Item Type: | Proceedings Paper |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | © 2022, 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. |
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 (Engineering and Physical Sciences Research Council) EP/P007449/1 |
Depositing User: | Symplectic Publications |
Date Deposited: | 25 May 2022 15:36 |
Last Modified: | 07 Aug 2023 11:01 |
Status: | Published |
Publisher: | IEEE |
Identification Number: | 10.1109/IRMMW-THz50927.2022.9895831 |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:187254 |