A Critical Assessment on Calculating Vibrational Spectra in Nanostructured Materials
Alexander E. J. Hoffman, Wim Temmerman, Emma Campbell, Alessandro Damin, Inés Lezcano‐González, Andrew M. Beale, Silvia Bordiga, Johan Hofkens, Véronique Van Speybroeck
Abstract
, strong anharmonicity, defects, or guest species, the harmonic regime breaks down and dynamic sampling is required for a correct prediction of the phonon spectrum. These guidelines and their illustrations for prototype material classes can help experimental and theoretical researchers to enhance the knowledge obtained from a lattice dynamics study.
Topics & Concepts
AnharmonicitySpectral lineRaman spectroscopyInfrared spectroscopyRepresentation (politics)Molecular vibrationVibrationStatistical physicsPotential energy surfaceA priori and a posterioriComputer scienceMaterials sciencePhysicsMoleculeQuantum mechanicsPhilosophyPolitical scienceEpistemologyLawPoliticsPerovskite Materials and ApplicationsMetal-Organic Frameworks: Synthesis and ApplicationsSolid-state spectroscopy and crystallography