Finite-temperature properties of antiferroelectric PbZrO 3 from atomistic simulations

Mani, B. K.; Lisenkov, S.; Ponomareva, I.

doi:10.1103/PhysRevB.91.134112

Title: Finite-temperature properties of antiferroelectric ${PbZrO}_{3}$ from atomistic simulations

Authors:: Mani, B. K.; Lisenkov, S.; Ponomareva, I.

Publication Date:: Mon Apr 27 00:00:00 EDT 2015

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1178778

Grant/Contract Number:: AC02-05CH11231; SC0005245

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review. B, Condensed Matter and Materials Physics

Additional Journal Information:: Journal Name: Physical Review. B, Condensed Matter and Materials Physics Journal Volume: 91 Journal Issue: 13; Journal ID: ISSN 1098-0121

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Mani, B. K., Lisenkov, S., and Ponomareva, I. Finite-temperature properties of antiferroelectric PbZrO 3 from atomistic simulations.  United States: N. p., 2015. 
Web.  doi:10.1103/PhysRevB.91.134112.

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                    Mani, B. K., Lisenkov, S., & Ponomareva, I. Finite-temperature properties of antiferroelectric PbZrO 3 from atomistic simulations.  United States.  https://doi.org/10.1103/PhysRevB.91.134112

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                    Mani, B. K., Lisenkov, S., and Ponomareva, I. Mon .  
"Finite-temperature properties of antiferroelectric PbZrO 3 from atomistic simulations".  United States.  https://doi.org/10.1103/PhysRevB.91.134112.

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@article{osti_1178778,

  title        = {Finite-temperature properties of antiferroelectric PbZrO 3 from atomistic simulations},

  author       = {Mani, B. K. and Lisenkov, S. and Ponomareva, I.},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.91.134112},

  journal      = {Physical Review. B, Condensed Matter and Materials Physics},

  number       = 13,

  volume       = 91,

  place        = {United States},

  year         = {Mon Apr 27 00:00:00 EDT 2015},

  month        = {Mon Apr 27 00:00:00 EDT 2015}

}

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Title: Finite-temperature properties of antiferroelectric PbZrO 3 from atomistic simulations

Citation Formats

A Study of the Phase Transitions in PbZrO[sub 3] journal, January 1965

Optic and dielectric study of lead zirconate crystals journal, January 1976

First-principles theory of structural phase transitions for perovskites: Competing instabilities journal, February 1998

Projector augmented-wave method journal, December 1994

High-Strain Lead-free Antiferroelectric Electrostrictors journal, August 2009

Lattice dynamics of BaTiO 3 , PbTiO 3 , and PbZrO 3 : A comparative first-principles study journal, July 1999

Structural and electronic properties of PbTiO3, PbZrO3, and PbZr0.5Ti0.5O3: First-principles density-functional studies journal, August 2002

Crystal Growth and Observation of the Ferroelectric Phase of PbZrO3 journal, July 1972

Phase Diagram of Pb ( Zr , Ti ) O 3 Solid Solutions from First Principles journal, October 2006

Geometric frustration in compositionally modulated ferroelectrics journal, February 2011

First-principles investigations of elastic properties and energetics of antiferroelectric and ferroelectric phases of PbZrO 3 journal, March 2008

From ultrasoft pseudopotentials to the projector augmented-wave method journal, January 1999

Mode softening, precursor phenomena, and intermediate phases in PbZrO 3 journal, May 2013

Phase transitions and spontaneous polarization in PbZrO3 journal, April 1975

Group-theoretical analysis of octahedral tilting in ferroelectric perovskites journal, November 2002

Re-Examination of the Antiferroelectric Structure of PbZrO 3 journal, November 1997

Bridging the Macroscopic and Atomistic Descriptions of the Electrocaloric Effect journal, April 2012

Crystal structure and electric field gradients of Pb Zr O 3 from density functional calculations journal, June 2005

Anomalous properties of antiferroelectric PbZrO 3 under hydrostatic pressure journal, June 2014

Lattice Constant of PbZrO 3 journal, January 1952

The origin of antiferroelectricity in PbZrO3 journal, July 2013

First-principles study of the multimode antiferroelectric transition in PbZrO 3 journal, December 2014

Microstructure and electrical properties of (120)O-oriented and of (001)O-oriented epitaxial antiferroelectric PbZrO3 thin films on (100) SrTiO3 substrates covered with different oxide bottom electrodes journal, August 2007

Crystal Structure and Order Parameters in the Phase Transition of Antiferroelectric PbZrO 3 journal, June 2003

Effective Hamiltonian study of PbZr 0.95 Ti 0.05 O 3 journal, June 2002

Dielectric properties and field-induced phase switching of lead zirconate titanate stannate antiferroelectric thick films on silicon substrates journal, March 2000

Unusual phase transitions in ferroelectric nanodisks and nanorods journal, December 2004

Antiferroelectric phase transition and order parameters of PbZr0 3 journal, January 2001

Intrinsic Ferroelectric Coercive Field journal, January 2000

First-principles theory of ferroelectric phase transitions for perovskites: The case of BaTiO 3 journal, September 1995

Epitaxial strain stabilization of a ferroelectric phase in PbZrO 3 thin films journal, August 2011

Field-Forced Antiferroelectric-to-Ferroelectric Switching in Modified Lead Zirconate Titanate Stannate Ceramics journal, April 1989

Lanthanum doped lead zirconate titanate stannate antiferroelectric thin films from acetic acid-based sol–gel method journal, March 1998

(Pb,La)(Zr,Sn,Ti)O3 antiferroelectric thin films grown on LaNiO3-buffered and Pt-buffered silicon substrates by sol-gel processing journal, January 2005

Large displacement transducers based on electric field forced phase transitions in the tetragonal (Pb 0.97 La 0.02 ) (Ti,Zr,Sn)O 3 family of ceramics journal, December 1989

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal, October 1996

Structure and energetics of antiferroelectric PbZrO 3 journal, November 1995

Weak ferroelectricity in antiferroelectric lead zirconate journal, February 1995

Finite-Temperature Properties of Pb ( Zr 1 − x Ti x ) O 3 Alloys from First Principles journal, June 2000

Structural phase transitions in lead zirconate journal, April 1979

Ground State of the Electron Gas by a Stochastic Method journal, August 1980

Multiple Soft-Mode Vibrations of Lead Zirconate journal, May 2014

Competing polarization reversal mechanisms in ferroelectric nanowires journal, December 2012

Antiferroelectric Structure of Lead Zirconate journal, September 1951

Structural and electrical properties of antiferroelectric lead zirconate thin films prepared by reactive magnetron co-sputtering journal, January 1997

Dielectric Properties of Lead Zirconate journal, November 1951

Lattice instabilities, anharmonicity and phase transitions in PbZrO 3 from first principles journal, April 1997

Phase Transitions in BaTi O 3 from First Principles journal, September 1994

The first evidence of two phase transitions in PbZrO 3 crystals derived from simultaneous raman and dielectric measurements journal, April 1988

Title: Finite-temperature properties of antiferroelectric ${PbZrO}_{3}$ from atomistic simulations

A Study of the Phase Transitions in PbZrO[sub 3]
journal, January 1965

Optic and dielectric study of lead zirconate crystals
journal, January 1976

First-principles theory of structural phase transitions for perovskites: Competing instabilities
journal, February 1998

Projector augmented-wave method
journal, December 1994

High-Strain Lead-free Antiferroelectric Electrostrictors
journal, August 2009

Lattice dynamics of ${BaTiO}_{3},$ ${PbTiO}_{3}$ , and ${PbZrO}_{3}$ : A comparative first-principles study
journal, July 1999

Structural and electronic properties of PbTiO3, PbZrO3, and PbZr0.5Ti0.5O3: First-principles density-functional studies
journal, August 2002

Crystal Growth and Observation of the Ferroelectric Phase of PbZrO3
journal, July 1972

Phase Diagram of $Pb (Zr, Ti) O_{3}$ Solid Solutions from First Principles
journal, October 2006

Geometric frustration in compositionally modulated ferroelectrics
journal, February 2011

First-principles investigations of elastic properties and energetics of antiferroelectric and ferroelectric phases of ${PbZrO}_{3}$
journal, March 2008

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Mode softening, precursor phenomena, and intermediate phases in PbZrO $_{3}$
journal, May 2013

Phase transitions and spontaneous polarization in PbZrO3
journal, April 1975

Group-theoretical analysis of octahedral tilting in ferroelectric perovskites
journal, November 2002

Re-Examination of the Antiferroelectric Structure of PbZrO ₃
journal, November 1997

Bridging the Macroscopic and Atomistic Descriptions of the Electrocaloric Effect
journal, April 2012

Crystal structure and electric field gradients of $Pb Zr O_{3}$ from density functional calculations
journal, June 2005

Anomalous properties of antiferroelectric ${PbZrO}_{3}$ under hydrostatic pressure
journal, June 2014

Lattice Constant of PbZrO ₃
journal, January 1952

The origin of antiferroelectricity in PbZrO3
journal, July 2013

First-principles study of the multimode antiferroelectric transition in ${PbZrO}_{3}$
journal, December 2014

Microstructure and electrical properties of (120)O-oriented and of (001)O-oriented epitaxial antiferroelectric PbZrO3 thin films on (100) SrTiO3 substrates covered with different oxide bottom electrodes
journal, August 2007

Crystal Structure and Order Parameters in the Phase Transition of Antiferroelectric PbZrO ₃
journal, June 2003

Effective Hamiltonian study of ${PbZr}_{0.95} {Ti}_{0.05} O_{3}$
journal, June 2002

Dielectric properties and field-induced phase switching of lead zirconate titanate stannate antiferroelectric thick films on silicon substrates
journal, March 2000

Unusual phase transitions in ferroelectric nanodisks and nanorods
journal, December 2004

Antiferroelectric phase transition and order parameters of PbZr0 ₃
journal, January 2001

Intrinsic Ferroelectric Coercive Field
journal, January 2000

First-principles theory of ferroelectric phase transitions for perovskites: The case of ${BaTiO}_{3}$
journal, September 1995

Epitaxial strain stabilization of a ferroelectric phase in PbZrO $_{3}$ thin films
journal, August 2011

Field-Forced Antiferroelectric-to-Ferroelectric Switching in Modified Lead Zirconate Titanate Stannate Ceramics
journal, April 1989

Lanthanum doped lead zirconate titanate stannate antiferroelectric thin films from acetic acid-based sol–gel method
journal, March 1998

(Pb,La)(Zr,Sn,Ti)O3 antiferroelectric thin films grown on LaNiO3-buffered and Pt-buffered silicon substrates by sol-gel processing
journal, January 2005

Large displacement transducers based on electric field forced phase transitions in the tetragonal (Pb _0.97 La _0.02 ) (Ti,Zr,Sn)O ₃ family of ceramics
journal, December 1989

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Structure and energetics of antiferroelectric ${PbZrO}_{3}$
journal, November 1995

Weak ferroelectricity in antiferroelectric lead zirconate
journal, February 1995

Finite-Temperature Properties of $Pb ({{Zr}_{1 - x} Ti}_{x}) O_{3}$ Alloys from First Principles
journal, June 2000

Structural phase transitions in lead zirconate
journal, April 1979

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980

Multiple Soft-Mode Vibrations of Lead Zirconate
journal, May 2014

Competing polarization reversal mechanisms in ferroelectric nanowires
journal, December 2012

Antiferroelectric Structure of Lead Zirconate
journal, September 1951

Structural and electrical properties of antiferroelectric lead zirconate thin films prepared by reactive magnetron co-sputtering
journal, January 1997

Dielectric Properties of Lead Zirconate
journal, November 1951

Lattice instabilities, anharmonicity and phase transitions in PbZrO ₃ from first principles
journal, April 1997

Phase Transitions in BaTi $O_{3}$ from First Principles
journal, September 1994

The first evidence of two phase transitions in PbZrO ₃ crystals derived from simultaneous raman and dielectric measurements
journal, April 1988