Soft-mode dynamics in the ferroelectric phase transition of GeTe

Abstract GeTe that exhibits a strong anharmonicity and a ferroelectric phase transition between the rhombohedral and cubic structures has emerged as one of the leading thermoelectric materials. Herein, combining molecular dynamics simulations and inelastic neutron scattering measurements, the lattic...

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Autores principales:	Chen Wang, Jiangtao Wu, Zezhu Zeng, Jan Embs, Yanzhong Pei, Jie Ma, Yue Chen
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
Acceso en línea:	https://doaj.org/article/0b5f566f9e3c4c22983d5a67e52f91c0
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spelling	oai:doaj.org-article:0b5f566f9e3c4c22983d5a67e52f91c02021-12-02T16:17:16ZSoft-mode dynamics in the ferroelectric phase transition of GeTe10.1038/s41524-021-00588-42057-3960https://doaj.org/article/0b5f566f9e3c4c22983d5a67e52f91c02021-07-01T00:00:00Zhttps://doi.org/10.1038/s41524-021-00588-4https://doaj.org/toc/2057-3960Abstract GeTe that exhibits a strong anharmonicity and a ferroelectric phase transition between the rhombohedral and cubic structures has emerged as one of the leading thermoelectric materials. Herein, combining molecular dynamics simulations and inelastic neutron scattering measurements, the lattice dynamics in GeTe have been investigated to reveal the soft-mode mechanisms across the phase transition. We have constructed a first-principles-based machine-learning interatomic potential, which successfully captures the dynamical ferroelectric phase transition of GeTe by adopting the neural network technique. Although the low-energy acoustic phonons remain relatively unaffected at elevated temperatures, the high-energy optical, and longitudinal acoustic phonons demonstrate strong renormalizations as evidenced from the vibrational phonon spectra, which are attributed to the large anharmonicity accompanying the phase transition. Furthermore, our results reveal a nonmonotonic temperature dependence of the soft-modes beyond the perturbative regime. The insight provided by this work into the soft-modes may pave the way for further phonon engineering of GeTe and the related thermoelectrics.Chen WangJiangtao WuZezhu ZengJan EmbsYanzhong PeiJie MaYue ChenNature PortfolioarticleMaterials of engineering and construction. Mechanics of materialsTA401-492Computer softwareQA76.75-76.765ENnpj Computational Materials, Vol 7, Iss 1, Pp 1-7 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765
spellingShingle	Materials of engineering and construction. Mechanics of materials TA401-492 Computer software QA76.75-76.765 Chen Wang Jiangtao Wu Zezhu Zeng Jan Embs Yanzhong Pei Jie Ma Yue Chen Soft-mode dynamics in the ferroelectric phase transition of GeTe
description	Abstract GeTe that exhibits a strong anharmonicity and a ferroelectric phase transition between the rhombohedral and cubic structures has emerged as one of the leading thermoelectric materials. Herein, combining molecular dynamics simulations and inelastic neutron scattering measurements, the lattice dynamics in GeTe have been investigated to reveal the soft-mode mechanisms across the phase transition. We have constructed a first-principles-based machine-learning interatomic potential, which successfully captures the dynamical ferroelectric phase transition of GeTe by adopting the neural network technique. Although the low-energy acoustic phonons remain relatively unaffected at elevated temperatures, the high-energy optical, and longitudinal acoustic phonons demonstrate strong renormalizations as evidenced from the vibrational phonon spectra, which are attributed to the large anharmonicity accompanying the phase transition. Furthermore, our results reveal a nonmonotonic temperature dependence of the soft-modes beyond the perturbative regime. The insight provided by this work into the soft-modes may pave the way for further phonon engineering of GeTe and the related thermoelectrics.
format	article
author	Chen Wang Jiangtao Wu Zezhu Zeng Jan Embs Yanzhong Pei Jie Ma Yue Chen
author_facet	Chen Wang Jiangtao Wu Zezhu Zeng Jan Embs Yanzhong Pei Jie Ma Yue Chen
author_sort	Chen Wang
title	Soft-mode dynamics in the ferroelectric phase transition of GeTe
title_short	Soft-mode dynamics in the ferroelectric phase transition of GeTe
title_full	Soft-mode dynamics in the ferroelectric phase transition of GeTe
title_fullStr	Soft-mode dynamics in the ferroelectric phase transition of GeTe
title_full_unstemmed	Soft-mode dynamics in the ferroelectric phase transition of GeTe
title_sort	soft-mode dynamics in the ferroelectric phase transition of gete
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/0b5f566f9e3c4c22983d5a67e52f91c0
work_keys_str_mv	AT chenwang softmodedynamicsintheferroelectricphasetransitionofgete AT jiangtaowu softmodedynamicsintheferroelectricphasetransitionofgete AT zezhuzeng softmodedynamicsintheferroelectricphasetransitionofgete AT janembs softmodedynamicsintheferroelectricphasetransitionofgete AT yanzhongpei softmodedynamicsintheferroelectricphasetransitionofgete AT jiema softmodedynamicsintheferroelectricphasetransitionofgete AT yuechen softmodedynamicsintheferroelectricphasetransitionofgete
_version_	1718384214337912832

Soft-mode dynamics in the ferroelectric phase transition of GeTe

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