Flexoelectricity in ATiO 3 (A = Sr, Ba, Pb) perovskite oxide superlattices from density functional theory

Plymill, Austin; Xu, Haixuan

doi:10.1063/1.5018405

Title: Flexoelectricity in ATiO ₃ (A = Sr, Ba, Pb) perovskite oxide superlattices from density functional theory

Authors:

^[1]; Xu, Haixuan ^[1]

Department of Materials Science and Engineering, University of Tennessee, Knoxville, Tennessee 37996, USA

Publication Date:: Sat Apr 14 00:00:00 EDT 2018

Sponsoring Org.:: USDOE

OSTI Identifier:: 1432741

Grant/Contract Number:: AC02-05CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Name: Journal of Applied Physics Journal Volume: 123 Journal Issue: 14; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics

Country of Publication:: United States

Language:: English

Citation Formats


                    Plymill, Austin, and Xu, Haixuan. Flexoelectricity in ATiO 3 (A = Sr, Ba, Pb) perovskite oxide superlattices from density functional theory.  United States: N. p., 2018. 
Web.  doi:10.1063/1.5018405.

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                    Plymill, Austin, & Xu, Haixuan. Flexoelectricity in ATiO 3 (A = Sr, Ba, Pb) perovskite oxide superlattices from density functional theory.  United States.  https://doi.org/10.1063/1.5018405

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                    Plymill, Austin, and Xu, Haixuan. Sat .  
"Flexoelectricity in ATiO 3 (A = Sr, Ba, Pb) perovskite oxide superlattices from density functional theory".  United States.  https://doi.org/10.1063/1.5018405.

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@article{osti_1432741,

  title        = {Flexoelectricity in ATiO 3 (A = Sr, Ba, Pb) perovskite oxide superlattices from density functional theory},

  author       = {Plymill, Austin and Xu, Haixuan},

  abstractNote = {},

  doi          = {10.1063/1.5018405},

  journal      = {Journal of Applied Physics},

  number       = 14,

  volume       = 123,

  place        = {United States},

  year         = {Sat Apr 14 00:00:00 EDT 2018},

  month        = {Sat Apr 14 00:00:00 EDT 2018}

}

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Works referenced in this record:

Possible piezoelectric composites based on the flexoelectric effect
journal, June 1999

Fousek, J.; Cross, L. E.; Litvin, D. B.
Materials Letters, Vol. 39, Issue 5
DOI: 10.1016/S0167-577X(99)00020-8

Enhanced size-dependent piezoelectricity and elasticity in nanostructures due to the flexoelectric effect
journal, March 2008

Majdoub, M. S.; Sharma, P.; Cagin, T.
Physical Review B, Vol. 77, Issue 12
DOI: 10.1103/PhysRevB.77.125424

Piezoelectric composite based on the enhanced flexoelectric effects
journal, November 2006

Zhu, Wenyi; Fu, John Y.; Li, Nan
Applied Physics Letters, Vol. 89, Issue 19
DOI: 10.1063/1.2382740

Flexoelectric effects: Charge separation in insulating solids subjected to elastic strain gradients
journal, January 2006

Cross, L. Eric
Journal of Materials Science, Vol. 41, Issue 1
DOI: 10.1007/s10853-005-5916-6

Dramatic enhancement in energy harvesting for a narrow range of dimensions in piezoelectric nanostructures
journal, September 2008

Majdoub, M. S.; Sharma, P.; Çağin, T.
Physical Review B, Vol. 78, Issue 12
DOI: 10.1103/PhysRevB.78.121407

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Kresse, G.; Furthmüller, J.
Computational Materials Science, Vol. 6, Issue 1, p. 15-50
DOI: 10.1016/0927-0256(96)00008-0

Improper ferroelectricity in perovskite oxide artificial superlattices
journal, April 2008

Bousquet, Eric; Dawber, Matthew; Stucki, Nicolas
Nature, Vol. 452, Issue 7188
DOI: 10.1038/nature06817

Flexoelectric Effect in Solids
journal, July 2013

Zubko, Pavlo; Catalan, Gustau; Tagantsev, Alexander K.
Annual Review of Materials Research, Vol. 43, Issue 1
DOI: 10.1146/annurev-matsci-071312-121634

Mechanical Writing of Ferroelectric Polarization
journal, April 2012

Lu, H.; Bark, C. -W.; Esque de los Ojos, D.
Science, Vol. 336, Issue 6077
DOI: 10.1126/science.1218693

On the possibility of piezoelectric nanocomposites without using piezoelectric materials
journal, November 2007

Sharma, N. D.; Maranganti, R.; Sharma, P.
Journal of the Mechanics and Physics of Solids, Vol. 55, Issue 11
DOI: 10.1016/j.jmps.2007.03.016

Flexoelectric polarization of barium strontium titanate in the paraelectric state
journal, October 2002

Ma, Wenhui; Cross, L. Eric
Applied Physics Letters, Vol. 81, Issue 18
DOI: 10.1063/1.1518559

Experimental studies on the direct flexoelectric effect in α-phase polyvinylidene fluoride films
journal, June 2011

Baskaran, Sivapalan; He, Xiangtong; Chen, Qin
Applied Physics Letters, Vol. 98, Issue 24
DOI: 10.1063/1.3599520

Enhanced direct flexoelectricity in paraelectric phase of Ba(Ti _0.87 Sn _0.13 )O ₃ ceramics
journal, April 2013

Shu, Longlong; Wei, Xiaoyong; Jin, Li
Applied Physics Letters, Vol. 102, Issue 15
DOI: 10.1063/1.4802450

Nanoscale Flexoelectricity
journal, January 2013

Nguyen, Thanh D.; Mao, Sheng; Yeh, Yao-Wen
Advanced Materials, Vol. 25, Issue 7
DOI: 10.1002/adma.201203852

A flexoelectric microelectromechanical system on silicon
journal, November 2015

Bhaskar, Umesh Kumar; Banerjee, Nirupam; Abdollahi, Amir
Nature Nanotechnology, Vol. 11, Issue 3
DOI: 10.1038/nnano.2015.260

Shell model of BaTiO ₃ derived from ab-initio total energy calculations
journal, November 2013

Vielma, J. M.; Schneider, G.
Journal of Applied Physics, Vol. 114, Issue 17
DOI: 10.1063/1.4827475

Structural, electronic and optical properties of cubic SrTiO3 and KTaO3: Ab initio and GW calculations
journal, July 2012

Benrekia, A. R.; Benkhettou, N.; Nassour, A.
Physica B: Condensed Matter, Vol. 407, Issue 13
DOI: 10.1016/j.physb.2012.04.013

Flexoelectric rotation of polarization in ferroelectric thin films
journal, October 2011

Catalan, G.; Lubk, A.; Vlooswijk, A. H. G.
Nature Materials, Vol. 10, Issue 12
DOI: 10.1038/nmat3141

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

Kresse, G.; Joubert, D.
Physical Review B, Vol. 59, Issue 3, p. 1758-1775
DOI: 10.1103/PhysRevB.59.1758

A novel atomistic approach to determine strain-gradient elasticity constants: Tabulation and comparison for various metals, semiconductors, silica, polymers and the (Ir) relevance for nanotechnologies
journal, September 2007

Maranganti, R.; Sharma, P.
Journal of the Mechanics and Physics of Solids, Vol. 55, Issue 9
DOI: 10.1016/j.jmps.2007.02.011

Gradient scaling phenomenon in microsize flexoelectric piezoelectric composites
journal, October 2007

Fu, John Y.; Zhu, Wenyi; Li, Nan
Applied Physics Letters, Vol. 91, Issue 18
DOI: 10.1063/1.2800794

Electromechanical coupling in nonpiezoelectric materials due to nanoscale nonlocal size effects: Green’s function solutions and embedded inclusions
journal, July 2006

Maranganti, R.; Sharma, N. D.; Sharma, P.
Physical Review B, Vol. 74, Issue 1
DOI: 10.1103/PhysRevB.74.014110

Atomistic determination of flexoelectric properties of crystalline dielectrics
journal, August 2009

Maranganti, R.; Sharma, P.
Physical Review B, Vol. 80, Issue 5
DOI: 10.1103/PhysRevB.80.054109

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I.
Physical Review Letters, Vol. 100, Issue 13
DOI: 10.1103/PhysRevLett.100.136406

Understanding the origins of the intrinsic dead layer effect in nanocapacitors
journal, March 2009

Majdoub, M. S.; Maranganti, R.; Sharma, P.
Physical Review B, Vol. 79, Issue 11
DOI: 10.1103/PhysRevB.79.115412

Structural, Electronic, and Lattice Dynamics of PbTiO ₃ , SnTiO ₃ , and SnZrO ₃ : A Comparative First-Principles Study
journal, January 2013

Taib, M. F. M.; Yaakob, M. K.; Hassan, O. H.
Integrated Ferroelectrics, Vol. 142, Issue 1
DOI: 10.1080/10584587.2013.780528

The flexoelectricity of barium and strontium titanates from first principles
journal, March 2010

Hong, Jiawang; Catalan, G.; Scott, J. F.
Journal of Physics: Condensed Matter, Vol. 22, Issue 11
DOI: 10.1088/0953-8984/22/11/112201

Experimental studies of the converse flexoelectric effect induced by inhomogeneous electric field in a barium strontium titanate composition
journal, July 2006

Fu, John Y.; Zhu, Wenyi; Li, Nan
Journal of Applied Physics, Vol. 100, Issue 2
DOI: 10.1063/1.2219990

Strain-gradient-induced electric polarization in lead zirconate titanate ceramics
journal, May 2003

Ma, Wenhui; Cross, L. Eric
Applied Physics Letters, Vol. 82, Issue 19
DOI: 10.1063/1.1570517

Erratum: Strain-Gradient-Induced Polarization in ${SrTiO}_{3}$ Single Crystals [Phys. Rev. Lett. 99 , 167601 (2007)]
journal, May 2008

Zubko, P.; Catalan, G.; Buckley, A.
Physical Review Letters, Vol. 100, Issue 19
DOI: 10.1103/PhysRevLett.100.199906

Surface piezoelectricity: Size effects in nanostructures and the emergence of piezoelectricity in non-piezoelectric materials
journal, November 2011

Dai, Shuangxing; Gharbi, Mohamed; Sharma, Pradeep
Journal of Applied Physics, Vol. 110, Issue 10
DOI: 10.1063/1.3660431

Piezoelectricity and flexoelectricity in crystalline dielectrics
journal, October 1986

Tagantsev, A. K.
Physical Review B, Vol. 34, Issue 8
DOI: 10.1103/PhysRevB.34.5883

Strong polarization enhancement in asymmetric three-component ferroelectric superlattices
journal, January 2005

Lee, Ho Nyung; Christen, Hans M.; Chisholm, Matthew F.
Nature, Vol. 433, Issue 7024
DOI: 10.1038/nature03261

Flexoelectricity of barium titanate
journal, June 2006

Ma, Wenhui; Cross, L. Eric
Applied Physics Letters, Vol. 88, Issue 23
DOI: 10.1063/1.2211309

Flexoelectric properties of ferroelectrics and the nanoindentation size-effect
journal, January 2011

Gharbi, M.; Sun, Z. H.; Sharma, P.
International Journal of Solids and Structures, Vol. 48, Issue 2
DOI: 10.1016/j.ijsolstr.2010.09.021

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Title: Flexoelectricity in ATiO 3 (A = Sr, Ba, Pb) perovskite oxide superlattices from density functional theory

Citation Formats

Possible piezoelectric composites based on the flexoelectric effect journal, June 1999

Enhanced size-dependent piezoelectricity and elasticity in nanostructures due to the flexoelectric effect journal, March 2008

Piezoelectric composite based on the enhanced flexoelectric effects journal, November 2006

Flexoelectric effects: Charge separation in insulating solids subjected to elastic strain gradients journal, January 2006

Dramatic enhancement in energy harvesting for a narrow range of dimensions in piezoelectric nanostructures journal, September 2008

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal, July 1996

Improper ferroelectricity in perovskite oxide artificial superlattices journal, April 2008

Flexoelectric Effect in Solids journal, July 2013

Mechanical Writing of Ferroelectric Polarization journal, April 2012

On the possibility of piezoelectric nanocomposites without using piezoelectric materials journal, November 2007

Flexoelectric polarization of barium strontium titanate in the paraelectric state journal, October 2002

Experimental studies on the direct flexoelectric effect in α-phase polyvinylidene fluoride films journal, June 2011

Enhanced direct flexoelectricity in paraelectric phase of Ba(Ti 0.87 Sn 0.13 )O 3 ceramics journal, April 2013

Nanoscale Flexoelectricity journal, January 2013

A flexoelectric microelectromechanical system on silicon journal, November 2015

Shell model of BaTiO 3 derived from ab-initio total energy calculations journal, November 2013

Structural, electronic and optical properties of cubic SrTiO3 and KTaO3: Ab initio and GW calculations journal, July 2012

Flexoelectric rotation of polarization in ferroelectric thin films journal, October 2011

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

A novel atomistic approach to determine strain-gradient elasticity constants: Tabulation and comparison for various metals, semiconductors, silica, polymers and the (Ir) relevance for nanotechnologies journal, September 2007

Gradient scaling phenomenon in microsize flexoelectric piezoelectric composites journal, October 2007

Electromechanical coupling in nonpiezoelectric materials due to nanoscale nonlocal size effects: Green’s function solutions and embedded inclusions journal, July 2006

Atomistic determination of flexoelectric properties of crystalline dielectrics journal, August 2009

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces journal, April 2008

Understanding the origins of the intrinsic dead layer effect in nanocapacitors journal, March 2009

Structural, Electronic, and Lattice Dynamics of PbTiO 3 , SnTiO 3 , and SnZrO 3 : A Comparative First-Principles Study journal, January 2013

The flexoelectricity of barium and strontium titanates from first principles journal, March 2010

Experimental studies of the converse flexoelectric effect induced by inhomogeneous electric field in a barium strontium titanate composition journal, July 2006

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Erratum: Strain-Gradient-Induced Polarization in SrTiO 3 Single Crystals [Phys. Rev. Lett. 99 , 167601 (2007)] journal, May 2008

Surface piezoelectricity: Size effects in nanostructures and the emergence of piezoelectricity in non-piezoelectric materials journal, November 2011

Piezoelectricity and flexoelectricity in crystalline dielectrics journal, October 1986

Strong polarization enhancement in asymmetric three-component ferroelectric superlattices journal, January 2005

Flexoelectricity of barium titanate journal, June 2006

Flexoelectric properties of ferroelectrics and the nanoindentation size-effect journal, January 2011

Title: Flexoelectricity in ATiO ₃ (A = Sr, Ba, Pb) perovskite oxide superlattices from density functional theory

Possible piezoelectric composites based on the flexoelectric effect
journal, June 1999

Enhanced size-dependent piezoelectricity and elasticity in nanostructures due to the flexoelectric effect
journal, March 2008

Piezoelectric composite based on the enhanced flexoelectric effects
journal, November 2006

Flexoelectric effects: Charge separation in insulating solids subjected to elastic strain gradients
journal, January 2006

Dramatic enhancement in energy harvesting for a narrow range of dimensions in piezoelectric nanostructures
journal, September 2008

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Improper ferroelectricity in perovskite oxide artificial superlattices
journal, April 2008

Flexoelectric Effect in Solids
journal, July 2013

Mechanical Writing of Ferroelectric Polarization
journal, April 2012

On the possibility of piezoelectric nanocomposites without using piezoelectric materials
journal, November 2007

Flexoelectric polarization of barium strontium titanate in the paraelectric state
journal, October 2002

Experimental studies on the direct flexoelectric effect in α-phase polyvinylidene fluoride films
journal, June 2011

Enhanced direct flexoelectricity in paraelectric phase of Ba(Ti _0.87 Sn _0.13 )O ₃ ceramics
journal, April 2013

Nanoscale Flexoelectricity
journal, January 2013

A flexoelectric microelectromechanical system on silicon
journal, November 2015

Shell model of BaTiO ₃ derived from ab-initio total energy calculations
journal, November 2013

Structural, electronic and optical properties of cubic SrTiO3 and KTaO3: Ab initio and GW calculations
journal, July 2012

Flexoelectric rotation of polarization in ferroelectric thin films
journal, October 2011

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

A novel atomistic approach to determine strain-gradient elasticity constants: Tabulation and comparison for various metals, semiconductors, silica, polymers and the (Ir) relevance for nanotechnologies
journal, September 2007

Gradient scaling phenomenon in microsize flexoelectric piezoelectric composites
journal, October 2007

Electromechanical coupling in nonpiezoelectric materials due to nanoscale nonlocal size effects: Green’s function solutions and embedded inclusions
journal, July 2006

Atomistic determination of flexoelectric properties of crystalline dielectrics
journal, August 2009

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008

Understanding the origins of the intrinsic dead layer effect in nanocapacitors
journal, March 2009

Structural, Electronic, and Lattice Dynamics of PbTiO ₃ , SnTiO ₃ , and SnZrO ₃ : A Comparative First-Principles Study
journal, January 2013

The flexoelectricity of barium and strontium titanates from first principles
journal, March 2010

Experimental studies of the converse flexoelectric effect induced by inhomogeneous electric field in a barium strontium titanate composition
journal, July 2006

Strain-gradient-induced electric polarization in lead zirconate titanate ceramics
journal, May 2003

Erratum: Strain-Gradient-Induced Polarization in ${SrTiO}_{3}$ Single Crystals [Phys. Rev. Lett. 99 , 167601 (2007)]
journal, May 2008

Surface piezoelectricity: Size effects in nanostructures and the emergence of piezoelectricity in non-piezoelectric materials
journal, November 2011

Piezoelectricity and flexoelectricity in crystalline dielectrics
journal, October 1986

Strong polarization enhancement in asymmetric three-component ferroelectric superlattices
journal, January 2005

Flexoelectricity of barium titanate
journal, June 2006

Flexoelectric properties of ferroelectrics and the nanoindentation size-effect
journal, January 2011