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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
Contributors
K Dymkowski (STFC Rutherford Appleton Lab.)
,
SF Parker (STFC Rutherford Appleton Lab.)
,
F Fernandez-Alonso (STFC Rutherford Appleton Lab., and UCL)
,
S Mukhopadhyay (STFC Rutherford Appleton Lab., and London Imperial Coll.)
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.
Organisation
ISIS
,
ISIS-TOSCA
,
ISIS-TFXA
,
STFC
,
SCI-COMP
Keywords
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
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