Lattice dynamics and Raman spectrum of supertetragonal PbVO3

Bouvier, Pierre; Sasani, Alireza; Bousquet, Eric; Guennou, Mael; Moreira, Joaquim Agostinho

doi:10.1016/j.jpcs.2022.111092

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Lattice dynamics and Raman spectrum of supertetragonal PbVO3

Bouvier, Pierre; Sasani, Alireza; Bousquet, Eric et al.

2023 • In Journal of Physics and Chemistry of Solids, 173 (111092), p. 111092

Peer Reviewed verified by ORBi

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https://hdl.handle.net/10993/53445

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10.1016/j.jpcs.2022.111092

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Keywords :

PbVO3; Raman spectroscopy

Abstract :

[en] Lead vanadate PbVO3 is a polar crystal with a P4mm space group under ambient conditions. PbVO3 is isostructural with the model soft mode-driven ferroelectric PbTiO3, but it differs due to the so-called “supertetragonal” elongation of its unit cell. In this study, we investigated the lattice dynamics of PbVO3 based on Raman spectroscopy at room temperature and first-principle calculations. All zone-center transverse optical phonon modes were identified by polarized, angle-dependent Raman spectroscopy and assigned as follows: E modes at 136, 269, 374, and 508 cm−1; A1 modes at 188, 429, and 874 cm−1, and B1 mode at 319 cm−1. The calculations confirmed the experimental symmetry assignment and allowed us to obtain the longitudinal optical phonon wavenumbers. In addition, we analyzed the mode eigenvectors in detail in order to identify the atomic displacements associated with each mode and compare them with PbTiO3. Despite differences in chemistry and strain, the phonon eigenvectors were found to be highly comparable in both compounds. We investigated the position of the ferroelectric soft mode in PbVO3 compared with PbTiO3. Sizeable splitting of the B1+E modes appeared as a characteristic feature of supertetragonal phases. The peculiarity of the vanadyl V–O bond frequency in PbVO3 was also addressed.

Disciplines :

Physics

Author, co-author :

Bouvier, Pierre

Sasani, Alireza

Bousquet, Eric

Guennou, Mael ; University of Luxembourg > Faculty of Science, Technology and Medicine (FSTM) > Department of Physics and Materials Science (DPHYMS)

Moreira, Joaquim Agostinho

External co-authors :

yes

Language :

English

Title :

Lattice dynamics and Raman spectrum of supertetragonal PbVO3

Publication date :

2023

Journal title :

Journal of Physics and Chemistry of Solids

ISSN :

0022-3697

Publisher :

Elsevier BV

Volume :

173

Issue :

111092

Pages :

111092

Peer reviewed :

Peer Reviewed verified by ORBi

Focus Area :

Physics and Materials Science

Additional URL :

https://www.sciencedirect.com/science/article/pii/S0022369722005091

Available on ORBilu :

since 03 January 2023

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