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research article

Microscopic picture of paraelectric perovskites from structural prototypes

Kotiuga, Michele  
•
Halilov, Samed
•
Kozinsky, Boris
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March 29, 2022
Physical Review Research

We highlight with first-principles molecular dynamics the persistence of intrinsic < 111 > Ti off-centerings for BaTiO3 in its cubic paraelectric phase. Intriguingly, these are inconsistent with the Pm (3) over barm space group often used to atomistically model this phase using density-functional theory or similar methods. Therefore, we deploy a systematic symmetry analysis to construct representative structural models in the form of supercells that satisfy a desired point symmetry but are built from the combination of lower-symmetry primitive cells. We define as structural prototypes the smallest of these that are both energetically and dynamically stable. Remarkably, two 40-atom prototypes can be identified for paraelectric BaTiO3; these are also common to many other ABO(3) perovskites. These prototypes can offer structural models of paraelectric phases that can be used for the computational engineering of functional materials. Last, we show that the emergence of B-cation off-centerings and the primitive-cell phonon instabilities is controlled by the equilibrium volume, in turn, dictated by the filler A cation.

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Type
research article
DOI
10.1103/PhysRevResearch.4.L012042
Web of Science ID

WOS:000779840900002

Author(s)
Kotiuga, Michele  
Halilov, Samed
Kozinsky, Boris
Fornari, Marco
Marzari, Nicola  
Pizzi, Giovanni  
Date Issued

2022-03-29

Publisher

AMER PHYSICAL SOC

Published in
Physical Review Research
Volume

4

Issue

1

Article Number

L012042

Subjects

Physics, Multidisciplinary

•

Physics

•

ferroelectric phase-transitions

•

lattice-dynamics

•

ab-initio

•

batio3

•

polarization

•

disorder

•

systems

•

origin

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
THEOS  
Available on Infoscience
April 25, 2022
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/187354
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