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  4. Structure and pressure-induced ferroelectric phase transition in antiphase domain boundaries of strontium titanate from first principles
 
research article

Structure and pressure-induced ferroelectric phase transition in antiphase domain boundaries of strontium titanate from first principles

Kvasov, Alexander  
•
Tagantsev, Alexander K.
•
Setter, Nava  
2016
Physical Review B

In this work, using zero kelvin ab initio calculations, we revisit the structure and ferroelectric phase transition in antiphase domain boundaries (APBs) in SrTiO3 (STO), which has been previously addressed in terms of a phenomenological approach. We confirmed the main qualitative conclusion of the phenomenological results that APBs normal to the rotation axis of the oxygen octahedra ("easy" walls) do not exhibit the transition while those parallel to the rotation axis ("hard" walls) do. However, we found the structure of the hard walls to be close to the Ising type in contrast to the phenomenological prediction of the nearly Neel type. We simulated a pressure-induced phase transition in the hard wall. Combining the results of simulation and experimental data on STO, we evaluated the pressure sensitivity of the ferroelectricity in the hard wall at low temperatures to show that it can be suppressed with very small pressure (a few kbar). We also roughly estimated the ferroelectric transition temperature in the hard wall corroborating the result of the phenomenological treatment.

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Type
research article
DOI
10.1103/PhysRevB.94.054102
Web of Science ID

WOS:000380949000001

Author(s)
Kvasov, Alexander  
Tagantsev, Alexander K.
Setter, Nava  
Date Issued

2016

Publisher

Amer Physical Soc

Published in
Physical Review B
Volume

94

Issue

5

Article Number

054102

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LC  
Available on Infoscience
October 18, 2016
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/130383
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