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

Title: First-principles studies of the local structure and relaxor behavior of Pb ( Mg 1 / 3 Nb 2 / 3 ) O 3 PbTiO 3 -derived ferroelectric perovskite solid solutions

Authors:
; ; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1435480
Grant/Contract Number:  
FG02-07ER46431
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Name: Physical Review B Journal Volume: 97 Journal Issue: 17; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Tan, Hengxin, Takenaka, Hiroyuki, Xu, Changsong, Duan, Wenhui, Grinberg, Ilya, and Rappe, Andrew M. First-principles studies of the local structure and relaxor behavior of Pb ( Mg 1 / 3 Nb 2 / 3 ) O 3 − PbTiO 3 -derived ferroelectric perovskite solid solutions. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.174101.
Tan, Hengxin, Takenaka, Hiroyuki, Xu, Changsong, Duan, Wenhui, Grinberg, Ilya, & Rappe, Andrew M. First-principles studies of the local structure and relaxor behavior of Pb ( Mg 1 / 3 Nb 2 / 3 ) O 3 − PbTiO 3 -derived ferroelectric perovskite solid solutions. United States. doi:10.1103/PhysRevB.97.174101.
Tan, Hengxin, Takenaka, Hiroyuki, Xu, Changsong, Duan, Wenhui, Grinberg, Ilya, and Rappe, Andrew M. Tue . "First-principles studies of the local structure and relaxor behavior of Pb ( Mg 1 / 3 Nb 2 / 3 ) O 3 − PbTiO 3 -derived ferroelectric perovskite solid solutions". United States. doi:10.1103/PhysRevB.97.174101.
@article{osti_1435480,
title = {First-principles studies of the local structure and relaxor behavior of Pb ( Mg 1 / 3 Nb 2 / 3 ) O 3 − PbTiO 3 -derived ferroelectric perovskite solid solutions},
author = {Tan, Hengxin and Takenaka, Hiroyuki and Xu, Changsong and Duan, Wenhui and Grinberg, Ilya and Rappe, Andrew M.},
abstractNote = {},
doi = {10.1103/PhysRevB.97.174101},
journal = {Physical Review B},
number = 17,
volume = 97,
place = {United States},
year = {2018},
month = {5}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1103/PhysRevB.97.174101

Citation Metrics:
Cited by: 4 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

The giant electromechanical response in ferroelectric relaxors as a critical phenomenon
journal, June 2006


Ferroelectric properties of monoclinic Pb ( Mg 1 / 3 Nb 2 / 3 ) O 3 PbTiO 3 crystals
journal, September 2002


Dielectric Properties of the Perovskite System Pb(Mg1/3Nb2/3)O3-PbTiO3 Modified by Pb(Mg1/3Ta2/3)O3 and Pb(Zn1/3Nb2/3)O3
journal, June 2001


Phase transformation, improved ferroelectric and magnetic properties of (1 − x) BiFeO 3 –xPb(Zr 0.52 Ti 0.48 )O 3 solid solutions
journal, June 2014

  • Sharma, Subhash; Singh, Vikash; Dwivedi, R. K.
  • Journal of Applied Physics, Vol. 115, Issue 22
  • DOI: 10.1063/1.4882067

Freezing of dipole dynamics in relaxor ferroelectric Pb(Mg 1/3 Nb 2/3 )O 3 -PbTiO 3 as evidenced by dielectric spectroscopy
journal, August 2000


Electrocaloric and pyroelectric properties of 0.75Pb(Mg1∕3Nb2∕3)O3–0.25PbTiO3 single crystals
journal, December 2006

  • Sebald, Gael; Seveyrat, Laurence; Guyomar, Daniel
  • Journal of Applied Physics, Vol. 100, Issue 12
  • DOI: 10.1063/1.2407271

Dielectric anomalies of the relaxor-based 0.9Pb(Mg1∕3Nb2∕3)O3‐0.1PbTiO3 single crystals
journal, July 2005

  • Wang, Haixia; Xu, Haiqing; Luo, Haosu
  • Applied Physics Letters, Vol. 87, Issue 1
  • DOI: 10.1063/1.1990253

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976


Vogel-Fulcher freezing in relaxor ferroelectrics
journal, July 2007


Dielectric dispersion and critical behavior in relaxor ferroelectric Pb(Mg[sub 1/3]Nb[sub 2/3])O[sub 3]–PbTiO[sub 3]
journal, January 2000

  • Bokov, A. A.; Ye, Z. -G.
  • Applied Physics Letters, Vol. 77, Issue 12
  • DOI: 10.1063/1.1310629

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502

Dielectric Relaxation in Relaxor Ferroelectrics
journal, April 2012


Influence of Cation Order on the Dielectric Properties of Pb(Mg 1/3 Nb 2/3 )O 3 -Pb(Sc 1/2 Nb 1/2 )O 3 (PMN-PSN) Relaxor Ferroelectrics
journal, November 2003


Phase transition behaviour and enhanced electromechanical properties in Sr modified 0.65PbMg 1/3 Nb 2/3 O 3 –0.35PbTiO 3 ceramics
journal, December 2009


Elastic, piezoelectric, and dielectric properties of multidomain 0.67Pb(Mg1/3Nb2/3)O3–0.33PbTiO3 single crystals
journal, October 2001

  • Zhang, Rui; Jiang, Bei; Cao, Wenwu
  • Journal of Applied Physics, Vol. 90, Issue 7
  • DOI: 10.1063/1.1390494

Structure and dielectric relaxation behavior near the MPB for Pb(Mg1/3Nb2/3)O3–Pb(Ni1/3Nb2/3)O3–PbTiO3 ferroelectric ceramics
journal, August 2004


Recent Developments in the Methods and Applications of the Bond Valence Model
journal, December 2009


Ultrahigh strain and piezoelectric behavior in relaxor based ferroelectric single crystals
journal, August 1997

  • Park, Seung-Eek; Shrout, Thomas R.
  • Journal of Applied Physics, Vol. 82, Issue 4
  • DOI: 10.1063/1.365983

A Re-investigation of the Crystal Structure of the Perovskite PbZrO3 by X-ray and Neutron Diffraction
journal, February 1997

  • Corker, D. L.; Glazer, A. M.; Dec, J.
  • Acta Crystallographica Section B Structural Science, Vol. 53, Issue 1
  • DOI: 10.1107/S0108768196012414

Computational Studies of Lead-based Relaxor Ferroelectrics
journal, September 2014


Preparation, structure and piezoelectric properties of PZN-PMN-PT ceramics in the composition range of large PZN concentrations
journal, July 2012


Origin of ferroelectricity in perovskite oxides
journal, July 1992


Double freezing of dielectric response in relaxor Pb ( Mg 1 3 Nb 2 3 ) O 3 crystals
journal, October 2006


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


Ferroelectric properties of PZT/BFO multilayer thin films prepared using the sol-gel method
journal, January 2012

  • Jo, Seo-Hyeon; Lee, Sung-Gap; Lee, Young-Hie
  • Nanoscale Research Letters, Vol. 7, Issue 1
  • DOI: 10.1186/1556-276X-7-54

Brillouin and dielectric studies of the phase transition in the relaxor ferroelectric Pb(Ni1/3Nb2/3)O3
journal, February 2002

  • Fan, H. J.; Kuok, M. H.; Ng, S. C.
  • Journal of Applied Physics, Vol. 91, Issue 4
  • DOI: 10.1063/1.1433183

Accurate first-principles structures and energies of diversely bonded systems from an efficient density functional
journal, June 2016

  • Sun, Jianwei; Remsing, Richard C.; Zhang, Yubo
  • Nature Chemistry, Vol. 8, Issue 9
  • DOI: 10.1038/nchem.2535

Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxides
journal, April 2008


Relationship between Local Structure and Relaxor Behavior in Perovskite Oxides
journal, December 2007


Hubbard U and Hund exchange J in transition metal oxides: Screening versus localization trends from constrained random phase approximation
journal, October 2012


Investigation of relaxors that transform spontaneously into ferroelectrics
journal, January 1994


Relaxor-based ferroelectric single crystals: Growth, domain engineering, characterization and applications
journal, August 2014


Anisotropic Local Correlations and Dynamics in a Relaxor Ferroelectric
journal, April 2013


Origin of morphotropic phase boundaries in ferroelectrics
journal, January 2008

  • Ahart, Muhtar; Somayazulu, Maddury; Cohen, R. E.
  • Nature, Vol. 451, Issue 7178
  • DOI: 10.1038/nature06459

Optical properties of (1-x)Pb(Mg1∕3Nb2∕3)O3-xPbTiO3 single crystals studied by spectroscopic ellipsometry
journal, August 2004

  • Wan, Xinming; Chan, H. L. W.; Choy, C. L.
  • Journal of Applied Physics, Vol. 96, Issue 3
  • DOI: 10.1063/1.1767287

High performance ferroelectric relaxor-PbTiO 3 single crystals: Status and perspective
journal, February 2012

  • Zhang, Shujun; Li, Fei
  • Journal of Applied Physics, Vol. 111, Issue 3
  • DOI: 10.1063/1.3679521

Mn-doped 0.71Pb(Mg1∕3Nb2∕3)O3–0.29PbTiO3 pyroelectric crystals for uncooled infrared focal plane arrays applications
journal, October 2006

  • Tang, Yanxue; Luo, Laihui; Jia, Yanmin
  • Applied Physics Letters, Vol. 89, Issue 16
  • DOI: 10.1063/1.2363149

Effect of PMN modification on structure and electrical response of xPMN–(1−x)PZT ceramic systems
journal, June 2003


Correlations between tetragonality, polarization, and ionic displacement in PbTiO 3 -derived ferroelectric perovskite solid solutions
journal, October 2010


Phase transition and temperature stability of piezoelectric properties in Mn-modified Pb(Mg 1/3 Nb 2/3 )O 3 -PbZrO 3 -PbTiO 3 ceramics
journal, April 2012

  • Yan, Yongke; Kumar, Ashok; Correa, Margarita
  • Applied Physics Letters, Vol. 100, Issue 15
  • DOI: 10.1063/1.3703124

Enhanced dielectric, ferroelectric, and electrostrictive properties of Pb(Mg 1/3 Nb 2/3 ) 0.9 Ti 0.1 O 3 ceramics by ZnO modification
journal, May 2013

  • Promsawat, Methee; Watcharapasorn, Anucha; Tailor, Hamel N.
  • Journal of Applied Physics, Vol. 113, Issue 20
  • DOI: 10.1063/1.4801881

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Die Gesetze der Krystallochemie
journal, May 1926


Oxide chemistry and local structure of PbZrxTi1-xO3 studied by density-functional theory supercell calculations
journal, April 2004


Study of the structure and electrical properties of PMN-PNN-PT ceramics near the morphotropic phase boundary
journal, March 2006


Mechanochemical Synthesis of 0.9[0.6Pb(Zn 13 Nb 23 )O 3 0.4Pb(Mg 13 Nb 23 )O 3 ]0.1PbTiO 3
journal, January 2000


Designed nonlocal pseudopotentials for enhanced transferability
journal, May 1999


Vogel-Fulcher relationship for the dielectric permittivity of relaxor ferroelectrics
journal, February 1994


First-principles based atomistic modeling of phase stability in PMN– x PT
journal, October 2011


First-principles study of spontaneous polarization in multiferroic Bi Fe O 3
journal, January 2005


Growth and pyroelectric property of 0.2 mol % Fe-doped Pb(Mg1/3Nb2/3)O3-0.38PbTiO3 single crystals measured by a dynamic technique
journal, June 2004

  • Wan, Xinming; Tang, Xingui; Wang, Jie
  • Applied Physics Letters, Vol. 84, Issue 23
  • DOI: 10.1063/1.1762982

Band theory and Mott insulators: Hubbard U instead of Stoner I
journal, July 1991

  • Anisimov, Vladimir I.; Zaanen, Jan; Andersen, Ole K.
  • Physical Review B, Vol. 44, Issue 3, p. 943-954
  • DOI: 10.1103/PhysRevB.44.943

First-principles predictions of low-energy phases of multiferroic BiFeO 3
journal, March 2011

  • Diéguez, Oswaldo; González-Vázquez, O. E.; Wojdeł, Jacek C.
  • Physical Review B, Vol. 83, Issue 9
  • DOI: 10.1103/PhysRevB.83.094105

Strong magnetoelectric coupling in multiferroic BiFeO3–Pb(Zr0.52Ti0.48)O3 composite films derived from electrophoretic deposition
journal, November 2008

  • Wu, Yujie; Wan, Jian-guo; Huang, Chuanfu
  • Applied Physics Letters, Vol. 93, Issue 19
  • DOI: 10.1063/1.3028089

Phases and domain structures in tungsten-doped Pb(Mg1∕3Nb2∕3)1−xTixO3 (x=0.35) crystal
journal, June 2007

  • Wang, F. -T.; Tu, C. -S.; Chien, R. R.
  • Journal of Applied Physics, Vol. 101, Issue 11
  • DOI: 10.1063/1.2743732

Dielectric properties of (PMN)(1−x)(PT)x single crystals for various electrical and thermal histories
journal, March 1998

  • Colla, Eugene V.; Yushin, Nikolai K.; Viehland, Dwight
  • Journal of Applied Physics, Vol. 83, Issue 6
  • DOI: 10.1063/1.367098

Piezoelectric Properties of Pb(Mg1/3Nb2/3)O3-PbTiO3-PbZrO3 Solid Solution Ceramics
journal, December 1965


Macroscopic and local piezoelectric properties of Pb(Mg 1/3 Nb 2/3 )O 3 -PbTiO 3 single crystals exhibiting giant piezoelectric response
journal, May 2013

  • Shvartsman, V. V.; Kholkin, A. L.; Raevski, I. P.
  • Journal of Applied Physics, Vol. 113, Issue 18
  • DOI: 10.1063/1.4801964

Chemical order in PMN-related relaxors: structure, stability, modification, and impact on properties
journal, February 2000


Local domain engineering in relaxor 0.77PbMg 1/3 Nb 2/3 O 3 -0.23PbSc 1/2 Nb 1/2 O 3 single crystals
journal, September 2011

  • Bdikin, I. K.; Grácio, J.; Kiselev, D. A.
  • Journal of Applied Physics, Vol. 110, Issue 5
  • DOI: 10.1063/1.3624812

Optimized pseudopotentials
journal, January 1990

  • Rappe, Andrew M.; Rabe, Karin M.; Kaxiras, Efthimios
  • Physical Review B, Vol. 41, Issue 2
  • DOI: 10.1103/PhysRevB.41.1227

Electric field dependence of piezoelectric properties for rhombohedral 0.955Pb(Zn1/3Nb2/3)O3– 0.045PbTiO3 single crystals
journal, March 1999

  • Liu, Shi-Fang; Park, Seung-Eek; Shrout, Thomas R.
  • Journal of Applied Physics, Vol. 85, Issue 5
  • DOI: 10.1063/1.369599

Slush-like polar structures in single-crystal relaxors
journal, June 2017

  • Takenaka, Hiroyuki; Grinberg, Ilya; Liu, Shi
  • Nature, Vol. 546, Issue 7658
  • DOI: 10.1038/nature22068