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• W3202195893 abstract "The phonon dispersion relations of crystal lattices can often be well-described with the harmonic approximation. However, when the potential energy landscape exhibits more anharmonicity, for instance, in case of a weakly bonded crystal or when the temperature is raised, the approximation fails to capture all crystal lattice dynamics properly. Phonon-phonon scattering mechanisms become important and limit the phonon lifetimes. We take a novel approach and simulate the phonon dispersion of a complex dynamic solid at elevated temperatures with Machine-Learning Force Fields of near-first-principles accuracy. Through large-scale molecular dynamics simulations the projected velocity autocorrelation function (PVACF) is obtained. We apply this approach to the inorganic perovskite CsPbBr$_{3}$. Imaginary modes in the harmonic picture of this perovskite are absent in the PVACF, indicating a dynamic stabilization of the crystal. The anharmonic nature of the potential makes a decoupling of the system into a weakly interacting phonon gas impossible. The phonon spectra of CsPbBr$_{3}$ show the characteristics of a phonon liquid. Rattling motions of the Cs$^{+}$ cations are studied by self-correlation functions and are shown to be nearly dispersionless motions of the cations with a frequency of $sim$0.8THz within the lead-bromide framework." @default.
• W3202195893 created "2021-10-11" @default.
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• W3202195893 date "2022-01-04" @default.
• W3202195893 modified "2023-10-06" @default.
• W3202195893 title "Anharmonic lattice dynamics in large thermodynamic ensembles with machine-learning force fields: <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi>Cs</mml:mi><mml:mi>Pb</mml:mi><mml:msub><mml:mi>Br</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> , a phonon liquid with Cs rattlers" @default.
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• W3202195893 doi "https://doi.org/10.1103/physrevb.105.024302" @default.
• W3202195893 hasPublicationYear "2022" @default.
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