skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

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

Authors:
; ;
Publication Date:
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.
Mani, B. K., Lisenkov, S., & Ponomareva, I. Finite-temperature properties of antiferroelectric PbZrO 3 from atomistic simulations. United States. doi:10.1103/PhysRevB.91.134112.
Mani, B. K., Lisenkov, S., and Ponomareva, I. Mon . "Finite-temperature properties of antiferroelectric PbZrO 3 from atomistic simulations". United States. doi:10.1103/PhysRevB.91.134112.
@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 = {2015},
month = {4}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.91.134112

Citation Metrics:
Cited by: 12 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

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

  • Tennery, Victor J.
  • Journal of The Electrochemical Society, Vol. 112, Issue 11
  • DOI: 10.1149/1.2423374

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

  • Zhang, Shan-Tao; Kounga, Alain B.; Jo, Wook
  • Advanced Materials, Vol. 21, Issue 46
  • DOI: 10.1002/adma.200901516

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

  • Rodriguez, J. A.; Etxeberria, A.; González, L.
  • The Journal of Chemical Physics, Vol. 117, Issue 6
  • DOI: 10.1063/1.1490343

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

  • Choudhury, Narayani; Walizer, Laura; Lisenkov, Sergey
  • Nature, Vol. 470, Issue 7335
  • DOI: 10.1038/nature09752

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

  • Stokes, Harold T.; Kisi, Erich H.; Hatch, Dorian M.
  • Acta Crystallographica Section B Structural Science, Vol. 58, Issue 6
  • DOI: 10.1107/S0108768102015756

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

  • Fujishita, Hideshi; Katano, Susumu
  • Journal of the Physical Society of Japan, Vol. 66, Issue 11
  • DOI: 10.1143/JPSJ.66.3484

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

  • Sawaguchi, Etsuro
  • Journal of the Physical Society of Japan, Vol. 7, Issue 1
  • DOI: 10.1143/JPSJ.7.110

The origin of antiferroelectricity in PbZrO3
journal, July 2013

  • Tagantsev, A. K.; Vaideeswaran, K.; Vakhrushev, S. B.
  • Nature Communications, Vol. 4, Issue 1
  • DOI: 10.1038/ncomms3229

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

  • Íñiguez, Jorge; Stengel, Massimiliano; Prosandeev, Sergey
  • Physical Review B, Vol. 90, Issue 22
  • DOI: 10.1103/PhysRevB.90.220103

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

  • Fujishita, Hideshi; Ishikawa, Yuya; Tanaka, Sounosuke
  • Journal of the Physical Society of Japan, Vol. 72, Issue 6
  • DOI: 10.1143/JPSJ.72.1426

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

  • Xu, Baomin; Ye, Yaohong; Cross, L. Eric
  • Journal of Applied Physics, Vol. 87, Issue 5
  • DOI: 10.1063/1.372211

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

  • Naumov, Ivan I.; Bellaiche, L.; Fu, Huaxiang
  • Nature, Vol. 432, Issue 7018
  • DOI: 10.1038/nature03107

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

  • Li, Xin; Zhai, Jiwei; Chen, Haydn
  • Journal of Applied Physics, Vol. 97, Issue 2
  • DOI: 10.1063/1.1834730

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

  • Pan, W. Y.; Dam, C. Q.; Zhang, Q. M.
  • Journal of Applied Physics, Vol. 66, Issue 12
  • DOI: 10.1063/1.343578

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


Dielectric Properties of Lead Zirconate
journal, November 1951


Self-interaction correction to density-functional approximations for many-electron systems
journal, May 1981


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