Soft-mode dynamics in the ferroelectric phase transition of GeTe
نویسندگان
چکیده
Abstract GeTe that exhibits a strong anharmonicity and ferroelectric phase transition between the rhombohedral cubic structures has emerged as one of leading thermoelectric materials. Herein, combining molecular dynamics simulations inelastic neutron scattering measurements, lattice in have been investigated to reveal soft-mode mechanisms across transition. We constructed first-principles-based machine-learning interatomic potential, which successfully captures dynamical by adopting neural network technique. Although low-energy acoustic phonons remain relatively unaffected at elevated temperatures, high-energy optical, longitudinal demonstrate renormalizations evidenced from vibrational phonon spectra, are attributed large accompanying Furthermore, our results nonmonotonic temperature dependence soft-modes beyond perturbative regime. The insight provided this work into may pave way for further engineering related thermoelectrics.
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ژورنال
عنوان ژورنال: npj computational materials
سال: 2021
ISSN: ['2057-3960']
DOI: https://doi.org/10.1038/s41524-021-00588-4