The open archive for STFC research publications

ePubs will be undergoing scheduled maintenance on 19/06/2024 between 10:00-12:00 and the service will be unavailable during this time.

Full Record Details

Persistent URL http://purl.org/net/epubs/work/37111983
Record Status Checked
Record Id 37111983
Title AbINS: The modern software for INS interpretation
Abstract Inelastic neutron scattering (INS) spectroscopy, contrary to other vibrational spectroscopic techniques such as infrared or Raman spectroscopies, provides much richer microscopic insight into a material due to the absence of selection rules induced by the system's symmetry and its dependence on both energy (E) and momentum (Q) transfer. First-principles density functional theory (DFT) based calculations are now routinely used to interpret infrared and Raman spectra. These calculations can also be used to interpret INS spectra, however, the need to include the neutron scattering cross sections, overtones and combination modes, together with instrument specific E-Q windows make the data analysis challenging. Here we present AbINS: a new generation of software to interpret INS spectra using ab initio phonon data. AbINS is an open-source package implemented as a plugin to the neutron data analysis software, Mantid and offers the facility to plot the full (Q, E) map for powder samples, with the option to extract individual atomic contributions. This option is then applied to analyse the vibrational spectrum of non-hydrogenous to extract atom-type contributions identifying librational mode of the ion together with the F–Si–F bending mode.
Funding Information STFC
Related Research Object(s): 41201181
Licence Information:
Language English (EN)
Type Details URI(s) Local file(s) Year
Journal Article Physica B 551 (2018): 443-448. doi:10.1016/j.physb.2018.02.034 2018