Oxygen disorder, a way to accommodate large epitaxial strains in oxides

Zhang, Yu Yang; Mishra, Rohan; Pennycook, Timothy J.; Borisevich, Albina Y.; Pennycook, Stephen J.; Pantelides, Sokrates T.

doi:10.1002/admi.201500344

Title: Oxygen disorder, a way to accommodate large epitaxial strains in oxides

Abstract

Strain accommodation in oxide thin films: Density-functional calculations (total-energy comparisons) and checks for negative-frequency phonon modes are employed as a stability indicator to show that, in rutile- and fluorite-structure oxides, e.g., zirconia strained by a strontium titanate substrate, oxygen-sublattice disorder can be the energetically preferred way to accommodate strain.

Authors:

Zhang, Yu Yang ^[1]; Mishra, Rohan ^[1]; Pennycook, Timothy J. ^[2]; Borisevich, Albina Y. ^[3]; Pennycook, Stephen J. ^[4]; Pantelides, Sokrates T. ^[1]

Vanderbilt Univ., Nashville, TN (United States); Oak Ridge National Lab., Oak Ridge, TN (United States)
Univ. of Vienna, Vienna (Austria)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
National Univ. of Singapore (Singapore)

Publication Date:: Tue Sep 22 00:00:00 EDT 2015

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Vanderbilt Univ., Nashville, TN (United States)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1221735

Alternate Identifier(s):: OSTI ID: 1597709

Grant/Contract Number:: AC05-00OR22725; FG02-09ER46554

Resource Type:: Accepted Manuscript

Journal Name:: Advanced Materials Interfaces

Additional Journal Information:: Journal Volume: 3; Journal Issue: 5; Journal ID: ISSN 2196-7350

Publisher:: Wiley-VCH

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; first-principles calculations; interfacial strain; strain accommodation; strain

Citation Formats


                    Zhang, Yu Yang, Mishra, Rohan, Pennycook, Timothy J., Borisevich, Albina Y., Pennycook, Stephen J., and Pantelides, Sokrates T. Oxygen disorder, a way to accommodate large epitaxial strains in oxides.  United States: N. p., 2015. 
Web.  doi:10.1002/admi.201500344.

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                    Zhang, Yu Yang, Mishra, Rohan, Pennycook, Timothy J., Borisevich, Albina Y., Pennycook, Stephen J., & Pantelides, Sokrates T. Oxygen disorder, a way to accommodate large epitaxial strains in oxides.  United States.  https://doi.org/10.1002/admi.201500344

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                    Zhang, Yu Yang, Mishra, Rohan, Pennycook, Timothy J., Borisevich, Albina Y., Pennycook, Stephen J., and Pantelides, Sokrates T. Tue .  
"Oxygen disorder, a way to accommodate large epitaxial strains in oxides".  United States.  https://doi.org/10.1002/admi.201500344.  https://www.osti.gov/servlets/purl/1221735.

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@article{osti_1221735,

  title        = {Oxygen disorder, a way to accommodate large epitaxial strains in oxides},

  author       = {Zhang, Yu Yang and Mishra, Rohan and Pennycook, Timothy J. and Borisevich, Albina Y. and Pennycook, Stephen J. and Pantelides, Sokrates T.},

  abstractNote = {Strain accommodation in oxide thin films: Density-functional calculations (total-energy comparisons) and checks for negative-frequency phonon modes are employed as a stability indicator to show that, in rutile- and fluorite-structure oxides, e.g., zirconia strained by a strontium titanate substrate, oxygen-sublattice disorder can be the energetically preferred way to accommodate strain.},

  doi          = {10.1002/admi.201500344},

  journal      = {Advanced Materials Interfaces},

  number       = 5,

  volume       = 3,

  place        = {United States},

  year         = {Tue Sep 22 00:00:00 EDT 2015},

  month        = {Tue Sep 22 00:00:00 EDT 2015}

}

Copy to clipboard

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https://doi.org/10.1002/admi.201500344

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Cited by: 18 works

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Works referenced in this record:

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Works referencing / citing this record:

The Atomic Circus: Small Electron Beams Spotlight Advanced Materials Down to the Atomic Scale
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Wu, Haijun; Zhao, Xiaoxu; Guan, Cao
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Similar Records

Title: Oxygen disorder, a way to accommodate large epitaxial strains in oxides

Abstract

Citation Formats

Accommodation of Misfit Across the Interface Between Crystals of Semiconducting Elements or Compounds journal, August 1970

Generalized Gradient Approximation Made Simple journal, October 1996

Projector augmented-wave method journal, December 1994

Investigations of the interplay between crystalline and magnetic ordering in Fe 3 O 4 /NiO superlattices journal, November 1994

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

Elastic strain at interfaces and its influence on ionic conductivity in nanoscaled solid electrolyte thin films—theoretical considerations and experimental studies journal, January 2009

Misfit strain accommodation in epitaxial A B O 3 perovskites: Lattice rotations and lattice modulations journal, February 2011

Oxygen-Vacancy-Induced Polar Behavior in (LaFeO 3 ) 2 /(SrFeO 3 ) Superlattices journal, April 2014

Lattice mismatch accommodation via oxygen vacancy ordering in epitaxial La 0.5 Sr 0.5 CoO 3-δ thin films journal, July 2013

First-principles calculations of the phase stability of TiO 2 journal, June 2002

Vibrational Frequencies and Structural Properties of Transition Metals via Total-Energy Calculations journal, August 1982

Crystal Interfaces. Part I. Semi‐Infinite Crystals journal, January 1963

Tailoring Interface Structure in Highly Strained YSZ/STO Heterostructures journal, October 2011

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

Effect of Epitaxial Strain on the Spontaneous Polarization of Thin Film Ferroelectrics journal, December 2005

First-Principles Calculations of the Pressure Stability and Elasticity of Dense TiO 2 Phases Using the B3LYP Hybrid Functional journal, April 2014

Strain-controlled oxygen vacancy formation and ordering in CaMnO 3 journal, August 2013

Strain-induced metal–insulator phase coexistence in perovskite manganites journal, March 2004

Structure of multilayer ZrO2/SrTiO3 journal, October 2011

Lattice vibrations in cubic, tetragonal, and monoclinic phases of ZrO2 journal, February 2005

Defects in epitaxial multilayers: II. Dislocation pile-ups, threading dislocations, slip lines and cracks journal, July 1975

Colossal Ionic Conductivity at Interfaces of Epitaxial ZrO2:Y2O3/SrTiO3 Heterostructures journal, August 2008

Strain relaxation studies of the Fe 3 O 4 /MgO (100) heteroepitaxial system grown by magnetron sputtering journal, July 2004

Calculation of critical layer thickness versus lattice mismatch for Ge x Si 1− x /Si strained‐layer heterostructures journal, August 1985

Control of Octahedral Tilts and Magnetic Properties of Perovskite Oxide Heterostructures by Substrate Symmetry journal, November 2010

Chemical Bonding and Atomic Structure in Y2O3:ZrO2-SrTiO3 Layered Heterostructures journal, February 2012

Origin of Colossal Ionic Conductivity in Oxide Multilayers: Interface Induced Sublattice Disorder journal, March 2010

Ab initiomolecular dynamics for liquid metals journal, January 1993

First principles calculations of oxygen vacancy-ordering effects in resistance change memory materials incorporating binary transition metal oxides journal, June 2012

Seeing oxygen disorder in YSZ/SrTiO 3 colossal ionic conductor heterostructures using EELS journal, June 2011

First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures journal, October 2008

Control of octahedral connectivity in perovskite oxide heterostructures: An emerging route to multifunctional materials discovery journal, March 2012

Enhancing ionic conductivity of bulk single-crystal yttria-stabilized zirconia by tailoring dopant distribution journal, February 2011

Misfit accommodation in oxide thin film heterostructures journal, May 2013

Bond-valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database journal, August 1985

The Atomic Circus: Small Electron Beams Spotlight Advanced Materials Down to the Atomic Scale journal, October 2018

Beyond Coherent Oxide Heterostructures: Atomic‐Scale Structure of Misfit Dislocations journal, June 2019

Atomic-scale structure of misfit dislocations in CeO 2 /MgO heterostructures and thermodynamic stability of dopant–defect complexes at the heterointerface journal, January 2019

Accommodation of Misfit Across the Interface Between Crystals of Semiconducting Elements or Compounds
journal, August 1970

Generalized Gradient Approximation Made Simple
journal, October 1996

Projector augmented-wave method
journal, December 1994

Investigations of the interplay between crystalline and magnetic ordering in Fe ₃ O ₄ /NiO superlattices
journal, November 1994

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

Elastic strain at interfaces and its influence on ionic conductivity in nanoscaled solid electrolyte thin films—theoretical considerations and experimental studies
journal, January 2009

Misfit strain accommodation in epitaxial $A B O_{3}$ perovskites: Lattice rotations and lattice modulations
journal, February 2011

Oxygen-Vacancy-Induced Polar Behavior in (LaFeO ₃ ) ₂ /(SrFeO ₃ ) Superlattices
journal, April 2014

Lattice mismatch accommodation via oxygen vacancy ordering in epitaxial La _0.5 Sr _0.5 CoO _3-δ thin films
journal, July 2013

First-principles calculations of the phase stability of ${TiO}_{2}$
journal, June 2002

Vibrational Frequencies and Structural Properties of Transition Metals via Total-Energy Calculations
journal, August 1982

Crystal Interfaces. Part I. Semi‐Infinite Crystals
journal, January 1963

Tailoring Interface Structure in Highly Strained YSZ/STO Heterostructures
journal, October 2011

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

Effect of Epitaxial Strain on the Spontaneous Polarization of Thin Film Ferroelectrics
journal, December 2005

First-Principles Calculations of the Pressure Stability and Elasticity of Dense TiO ₂ Phases Using the B3LYP Hybrid Functional
journal, April 2014

Strain-controlled oxygen vacancy formation and ordering in CaMnO $_{3}$
journal, August 2013

Strain-induced metal–insulator phase coexistence in perovskite manganites
journal, March 2004

Structure of multilayer ZrO2/SrTiO3
journal, October 2011

Lattice vibrations in cubic, tetragonal, and monoclinic phases of ZrO2
journal, February 2005

Defects in epitaxial multilayers: II. Dislocation pile-ups, threading dislocations, slip lines and cracks
journal, July 1975

Colossal Ionic Conductivity at Interfaces of Epitaxial ZrO2:Y2O3/SrTiO3 Heterostructures
journal, August 2008

Strain relaxation studies of the Fe ₃ O ₄ /MgO (100) heteroepitaxial system grown by magnetron sputtering
journal, July 2004

Calculation of critical layer thickness versus lattice mismatch for Ge _x Si _{1− x} /Si strained‐layer heterostructures
journal, August 1985

Control of Octahedral Tilts and Magnetic Properties of Perovskite Oxide Heterostructures by Substrate Symmetry
journal, November 2010

Chemical Bonding and Atomic Structure in Y2O3:ZrO2-SrTiO3 Layered Heterostructures
journal, February 2012

Origin of Colossal Ionic Conductivity in Oxide Multilayers: Interface Induced Sublattice Disorder
journal, March 2010

Ab initiomolecular dynamics for liquid metals
journal, January 1993

First principles calculations of oxygen vacancy-ordering effects in resistance change memory materials incorporating binary transition metal oxides
journal, June 2012

Seeing oxygen disorder in YSZ/SrTiO ₃ colossal ionic conductor heterostructures using EELS
journal, June 2011

First-principles calculations of the ferroelastic transition between rutile-type and ${CaCl}_{2}$ -type ${SiO}_{2}$ at high pressures
journal, October 2008

Control of octahedral connectivity in perovskite oxide heterostructures: An emerging route to multifunctional materials discovery
journal, March 2012

Enhancing ionic conductivity of bulk single-crystal yttria-stabilized zirconia by tailoring dopant distribution
journal, February 2011

Misfit accommodation in oxide thin film heterostructures
journal, May 2013

Bond-valence parameters obtained from a systematic analysis of the Inorganic Crystal Structure Database
journal, August 1985

The Atomic Circus: Small Electron Beams Spotlight Advanced Materials Down to the Atomic Scale
journal, October 2018

Beyond Coherent Oxide Heterostructures: Atomic‐Scale Structure of Misfit Dislocations
journal, June 2019

Atomic-scale structure of misfit dislocations in CeO ₂ /MgO heterostructures and thermodynamic stability of dopant–defect complexes at the heterointerface
journal, January 2019