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Calculation and Measurement of Terahertz Active Normal Modes in Crystalline PETN

No / The terahertz frequency spectrum of pentaerythritol tetranitrate (PETN) is calculated using Discover[1] with the COMPASS[2] force field, CASTEP[3] and PWscf.[4] The calculations are compared to each other and to terahertz spectra (0.3-3 THz) of crystalline PETN recorded at 4 K. A number of analysis methods are used to characterise the calculated normal modes.

Identiferoai:union.ndltd.org:BRADFORD/oai:bradscholars.brad.ac.uk:10454/4624
Date January 2010
CreatorsBurnett, A., Kendrick, John, Cunningham, J.E., Hargreaves, Michael D., Munshi, Tasnim, Edwards, Howell G.M., Linfield, E.H., Davies, G.A.
Source SetsBradford Scholars
LanguageEnglish
Detected LanguageEnglish
TypeArticle, No full-text in the repository

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