The effect of composition on phonon softening in ABO<sub>3</sub>-type perovskites: DFT modelling-Reference-Cited by-同舟云学术

The effect of composition on phonon softening in ABO₃-type perovskites: DFT modelling

Published:2022 Issue:44 Volume:24 Page:27064-27074
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Sophia Gustavo¹,Baranek Philippe²³^ORCID,Rérat Michel⁴^ORCID,Dovesi Roberto⁵^ORCID

Affiliation:

1. EDF R&D – Department MMC, EDF Lab Les Renardières, Avenue des Renardières, F-77818 Moret-sur-Loing Cedex, France

2. EDF R&D – Department SYSTEME, EDF Lab Paris–Saclay, 7 boulevard Gaspard Monge, F-91120 Palaiseau, France

3. Institut Photovoltaïque d’Ile-de-France (IPVF), 18 boulevard Thomas Gobert, F-91120 Palaiseau, France

4. Université de Pau et des Pays de l’Adour, E2S UPPA, CNRS, IPREM, 2 avenue du Président Pierre Angot, F-64053 Pau, France

5. Theoretical Chemistry Group – University of Turin, Dipartimento di Chimica IFM, Via Giuria 5, I-10125 Torino, Italy

Abstract

The influence of the A cation on the ferroelectric instability in ABO3 perovskites, and its associated F1u IR-active phonon mode, is systematically investigated for tantalates, niobates and titanates at the hybrid density-functional theory level.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D2CP03003A

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