Finite electric-field study of pressure effects on polarization rotation in PbTiO3

P. Ganesh; R. E. Cohen

Finite electric-field study of pressure effects on polarization rotation in PbTiO₃

P. Ganesh
, R. E. Cohen

Research output: Chapter in Book/Report/Conference proceeding › Conference contribution › peer-review

Abstract

We perform first-principles finite-electric field simulations of PbTiO ₃ both at zero and high pressures to investigate the effect of pressure on polarization rotation. We find that whereas a large electric field is required at zero pressure to induce a phase transition from the tetragonal (P4mm) phase to the rhombohedral (R3m) phase, at 8GPa a relatively small electric field is required indicating the greater ease of polarization rotation at high pressure. Pressure reduces the relative well depth between the two phases leading to a softer free-energy surface. This explains the increased electro-mechanical coupling obtained in PbTiO₃ with pressure.

Original language	English
Title of host publication	Multiferroic and Ferroelectric Materials
Pages	72-76
Number of pages	5
State	Published - 2010
Externally published	Yes
Event	2009 MRS Fall Meeting - Boston, MA, United States Duration: Nov 30 2009 → Dec 4 2009

Publication series

Name	Materials Research Society Symposium Proceedings
Volume	1199
ISSN (Print)	0272-9172

Conference

Conference	2009 MRS Fall Meeting
Country/Territory	United States
City	Boston, MA
Period	11/30/09 → 12/4/09

Cite this

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title = "Finite electric-field study of pressure effects on polarization rotation in PbTiO3",

abstract = "We perform first-principles finite-electric field simulations of PbTiO 3 both at zero and high pressures to investigate the effect of pressure on polarization rotation. We find that whereas a large electric field is required at zero pressure to induce a phase transition from the tetragonal (P4mm) phase to the rhombohedral (R3m) phase, at 8GPa a relatively small electric field is required indicating the greater ease of polarization rotation at high pressure. Pressure reduces the relative well depth between the two phases leading to a softer free-energy surface. This explains the increased electro-mechanical coupling obtained in PbTiO3 with pressure.",

author = "P. Ganesh and Cohen, \{R. E.\}",

year = "2010",

language = "English",

isbn = "9781617822001",

series = "Materials Research Society Symposium Proceedings",

pages = "72--76",

booktitle = "Multiferroic and Ferroelectric Materials",

note = "2009 MRS Fall Meeting ; Conference date: 30-11-2009 Through 04-12-2009",

}

TY - GEN

T1 - Finite electric-field study of pressure effects on polarization rotation in PbTiO3

AU - Ganesh, P.

AU - Cohen, R. E.

PY - 2010

Y1 - 2010

N2 - We perform first-principles finite-electric field simulations of PbTiO 3 both at zero and high pressures to investigate the effect of pressure on polarization rotation. We find that whereas a large electric field is required at zero pressure to induce a phase transition from the tetragonal (P4mm) phase to the rhombohedral (R3m) phase, at 8GPa a relatively small electric field is required indicating the greater ease of polarization rotation at high pressure. Pressure reduces the relative well depth between the two phases leading to a softer free-energy surface. This explains the increased electro-mechanical coupling obtained in PbTiO3 with pressure.

AB - We perform first-principles finite-electric field simulations of PbTiO 3 both at zero and high pressures to investigate the effect of pressure on polarization rotation. We find that whereas a large electric field is required at zero pressure to induce a phase transition from the tetragonal (P4mm) phase to the rhombohedral (R3m) phase, at 8GPa a relatively small electric field is required indicating the greater ease of polarization rotation at high pressure. Pressure reduces the relative well depth between the two phases leading to a softer free-energy surface. This explains the increased electro-mechanical coupling obtained in PbTiO3 with pressure.

UR - https://www.scopus.com/pages/publications/79952060437

M3 - Conference contribution

AN - SCOPUS:79952060437

SN - 9781617822001

T3 - Materials Research Society Symposium Proceedings

SP - 72

EP - 76

BT - Multiferroic and Ferroelectric Materials

T2 - 2009 MRS Fall Meeting

Y2 - 30 November 2009 through 4 December 2009

ER -

Finite electric-field study of pressure effects on polarization rotation in PbTiO₃

Abstract

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