Euphonic : inelastic neutron scattering simulations from force constants and visualization tools for phonon properties
© Rebecca Fair et al. 2022.
| Veröffentlicht in: | Journal of applied crystallography. - 1998. - 55(2022), Pt 6 vom: 01. Dez., Seite 1689-1703 |
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| 1. Verfasser: | |
| Weitere Verfasser: | , , , , , |
| Format: | Online-Aufsatz |
| Sprache: | English |
| Veröffentlicht: |
2022
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| Zugriff auf das übergeordnete Werk: | Journal of applied crystallography |
| Schlagworte: | Journal Article Euphonic force constants neutron scattering phonons |
| Zusammenfassung: | © Rebecca Fair et al. 2022. Interpretation of vibrational inelastic neutron scattering spectra of complex systems is frequently reliant on accompanying simulations from theoretical models. Ab initio codes can routinely generate force constants, but additional steps are required for direct comparison with experimental spectra. On modern spectrometers this is a computationally expensive task due to the large data volumes collected. In addition, workflows are frequently cumbersome as the simulation software and experimental data analysis software often do not easily interface to each other. Here a new package, Euphonic, is presented. Euphonic is a robust, easy to use and computationally efficient tool designed to be integrated into experimental software and able to interface directly with the force constant matrix output of ab initio codes |
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| Beschreibung: | Date Revised 27.12.2022 published: Electronic-eCollection Citation Status PubMed-not-MEDLINE |
| ISSN: | 0021-8898 |
| DOI: | 10.1107/S1600576722009256 |