Lattice dynamics and Raman spectrum of supertetragonal PbVO3

DFT simulations; Lattice dynamics; lead vanadate; Polarized Raman spectroscopy; Supertetragonal perovskite; Ambient conditions; DFT simulation; Isostructural; Lead vanadate; Polar crystals; Polarized raman spectroscopy; Soft modes; Space Groups; Unit cells; Chemistry (all); Materials Science (all); Condensed Matter Physics; Physics - Materials Science; General Materials Science; General Chemistry

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 ; Université Grenoble Alpes, Institut Néel CNRS, Grenoble, France

Sasani, Alireza ; Université de Liège - ULiège > Complex and Entangled Systems from Atoms to Materials (CESAM)

Bousquet, Eric ; Université de Liège - ULiège > Département de physique

Guennou, Mael ; Department of Physics and Materials Science, University of Luxembourg, Luxembourg

Moreira, Joaquim Agostinho; IFIMUP – Instituto de Física de Materiais Avançados, Nanotecnologia e Fotónica, Departamento de Física e Astronomia, Faculdade de Ciências da Universidade do Porto, Porto, Portugal

Language :

English

Title :

Lattice dynamics and Raman spectrum of supertetragonal PbVO3

Publication date :

February 2023

Journal title :

Journal of Physics and Chemistry of Solids

ISSN :

0022-3697

Publisher :

Elsevier Ltd

Volume :

173

Pages :

111092

Peer reviewed :

Peer Reviewed verified by ORBi

Tags :

CÉCI : Consortium des Équipements de Calcul Intensif
Tier-1 supercomputer

Additional URL :

https://api.elsevier.com/content/article/PII:S0022369722005091?httpAccept=text/xml

Funders :

FWB - Fédération Wallonie-Bruxelles [BE]
CNRS - Centre National de la Recherche Scientifique [FR]
Waalse Gewest [BE]
FCT - Fundação para a Ciência e a Tecnologia [PT]

Funding text :

PB and JAM acknowledge the French CNRS and C. Felix, Ch. Bouchard, O. Leynaud, and A. Prat (Institut Néel) for their technical support. PB acknowledges C. Darie, C. Colin, and P. Bordet for providing the powder synthesized at high temperature and high pressure, which we employed to obtain the crystals used in this study, and V. Dmitriev for critical reading of the manuscript. JAM acknowledges Fundação para a Ciência e Tecnologia for the Sabbatical Grant SFRH/BSAB/142869/2018. AS and EB acknowledge the FRS-FNRS for funding. AS and EB also acknowledge the CECI supercomputer facilities funded by the F.R.S-FNRS (Grant No. 2.5020.1), the Tier-1 super computer of the Fédération Wallonie-Bruxelles funded by the Walloon Region (Grant No. 1117545), and the OFFSPRING PRACE project (DECI resource BEM supercomputer based in Poland at Wrocław). The authors are grateful to J. Hlinka for providing a reference PbTiO3 single crystal.PB and JAM acknowledge the French CNRS and C. Felix, Ch. Bouchard, O. Leynaud, and A. Prat (Institut Néel) for their technical support. PB acknowledges C. Darie, C. Colin, and P. Bordet for providing the powder synthesized at high temperature and high pressure, which we employed to obtain the crystals used in this study, and V. Dmitriev for critical reading of the manuscript. JAM acknowledges Fundação para a Ciência e Tecnologia for the Sabbatical Grant SFRH/BSAB/142869/2018 . AS and EB acknowledge the FRS-FNRS for funding. AS and EB also acknowledge the CECI supercomputer facilities funded by the F.R.S-FNRS (Grant No. 2.5020.1 ), the Tier-1 super computer of the Fédération Wallonie-Bruxelles funded by the Walloon Region (Grant No. 1117545 ), and the OFFSPRING PRACE project (DECI resource BEM supercomputer based in Poland at Wrocław). The authors are grateful to J. Hlinka for providing a reference PbTiO 3 single crystal.

Commentary :

11 pages, 8 figures, 6 Tables, Supplemental Information 3 figures and 6 Tables, under review

Available on ORBi :

since 17 January 2023

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