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Anomalous lattice dynamics in AgC4N3: Insights from inelastic neutron scattering and density functional calculations

Abstract:

We have performed temperature dependent inelastic neutron scattering measurements to study the anharmonicity of phonon spectra of AgC4N3. The analysis and interpretation of the experimental spectra is done using ab-initio lattice dynamics calculations. The calculated phonon spectrum over the entire Brillouin zone is used to derive linear thermal expansion coefficients. The effect of van der Waals interaction on structure stability has been investigated using advanced density functional method...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Publisher's Version

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Publisher copy:
10.3389/fchem.2018.00544

Authors


Hodgson, SA More by this author
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Publisher:
Frontiers Media Publisher's website
Journal:
Frontiers in Chemistry Journal website
Publication date:
2018-11-12
Acceptance date:
2018-10-19
DOI:
EISSN:
2296-2646
Pubs id:
pubs:945225
URN:
uri:dd4a97d5-9984-44b3-859c-00d654ef1ace
UUID:
uuid:dd4a97d5-9984-44b3-859c-00d654ef1ace
Local pid:
pubs:945225

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