Anomalous Lattice Dynamics in AgC4N3: Insights From Inelastic Neutron Scattering and Density Functional Calculations

Anomalous Lattice Dynamics in AgC4N3: Insights From Inelastic Neutron Scattering and Density Functional Calculations

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...

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Bibliographic Details
Main Authors: Baltej Singh, Mayanak K. Gupta, Ranjan Mittal, Mohamed Zbiri, Sarah A. Hodgson, Andrew L. Goodwin, Helmut Schober, Samrath L. Chaplot
Format: Article
Language:English
Published: Frontiers Media S.A. 2018-11-01
Series:Frontiers in Chemistry
Subjects:
negative thermal expansion
linear compressibility
ab-initio
density functional theory
lattice dynamics
phonon
Online Access:https://www.frontiersin.org/article/10.3389/fchem.2018.00544/full

Internet

https://www.frontiersin.org/article/10.3389/fchem.2018.00544/full

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