Epitaxial phase diagrams of SrTiO 3 ,   CaTiO 3 , and SrHfO 3 : Computational investigation including the role of antiferrodistortive and A -site displacement modes

Angsten, Thomas; Asta, Mark

doi:10.1103/PhysRevB.97.134103

Title: Epitaxial phase diagrams of ${SrTiO}_{3}, {CaTiO}_{3}$ , and ${SrHfO}_{3}$ : Computational investigation including the role of antiferrodistortive and $A$ -site displacement modes

Authors:: Angsten, Thomas; Asta, Mark

Publication Date:: Thu Apr 05 00:00:00 EDT 2018

Sponsoring Org.:: USDOE

OSTI Identifier:: 1431403

Grant/Contract Number:: AC02-05-CH11231

Resource Type:: Publisher's Accepted Manuscript

Journal Name:: Physical Review B

Additional Journal Information:: Journal Name: Physical Review B Journal Volume: 97 Journal Issue: 13; Journal ID: ISSN 2469-9950

Publisher:: American Physical Society

Country of Publication:: United States

Language:: English

Citation Formats


                    Angsten, Thomas, and Asta, Mark. Epitaxial phase diagrams of SrTiO 3 ,   CaTiO 3 , and SrHfO 3 : Computational investigation including the role of antiferrodistortive and A -site displacement modes.  United States: N. p., 2018. 
Web.  doi:10.1103/PhysRevB.97.134103.

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                    Angsten, Thomas, & Asta, Mark. Epitaxial phase diagrams of SrTiO 3 ,   CaTiO 3 , and SrHfO 3 : Computational investigation including the role of antiferrodistortive and A -site displacement modes.  United States.  https://doi.org/10.1103/PhysRevB.97.134103

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                    Angsten, Thomas, and Asta, Mark. Thu .  
"Epitaxial phase diagrams of SrTiO 3 ,   CaTiO 3 , and SrHfO 3 : Computational investigation including the role of antiferrodistortive and A -site displacement modes".  United States.  https://doi.org/10.1103/PhysRevB.97.134103.

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@article{osti_1431403,

  title        = {Epitaxial phase diagrams of SrTiO 3 ,   CaTiO 3 , and SrHfO 3 : Computational investigation including the role of antiferrodistortive and A -site displacement modes},

  author       = {Angsten, Thomas and Asta, Mark},

  abstractNote = {},

  doi          = {10.1103/PhysRevB.97.134103},

  journal      = {Physical Review B},

  number       = 13,

  volume       = 97,

  place        = {United States},

  year         = {Thu Apr 05 00:00:00 EDT 2018},

  month        = {Thu Apr 05 00:00:00 EDT 2018}

}

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Title: Epitaxial phase diagrams of SrTiO 3 , CaTiO 3 , and SrHfO 3 : Computational investigation including the role of antiferrodistortive and A -site displacement modes

Citation Formats

Phase transitions and strain-induced ferroelectricity in SrTiO 3 epitaxial thin films journal, January 2000

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

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Theoretical investigations of epitaxial strain effects in ferroelectric oxide thin films and superlattices journal, June 2005

Systematic ab initio study of the phase diagram of epitaxially strained SrTiO3 journal, October 2006

Physics of thin-film ferroelectric oxides journal, October 2005

Ab initiomolecular dynamics for liquid metals journal, January 1993

Theory of Polarization: A Modern Approach book, January 2007

Simulation of quantum dead-layers in nanoscale ferroelectric tunnel junctions journal, October 2005

A database to enable discovery and design of piezoelectric materials journal, September 2015

Strain-induced ferroelectricity in orthorhombic CaTiO 3 from first principles journal, June 2009

Ab initio statistical mechanics of the ferroelectric phase transition in PbTiO 3 journal, March 1997

Why Are There So Few Perovskite Ferroelectrics? journal, May 2013

First-principles modeling of strain in perovskite ferroelectric thin films journal, July 2008

Coulomb interaction and ferroelectric phase transitions in perovskite compounds journal, February 1995

First-principles study of epitaxial strain in perovskites journal, October 2005

Title: Epitaxial phase diagrams of ${SrTiO}_{3}, {CaTiO}_{3}$ , and ${SrHfO}_{3}$ : Computational investigation including the role of antiferrodistortive and $A$ -site displacement modes

Phase transitions and strain-induced ferroelectricity in ${SrTiO}_{3}$ epitaxial thin films
journal, January 2000

Comparative first-principles studies of prototypical ferroelectric materials by LDA, GGA, and SCAN meta-GGA
journal, July 2017

Applications of Modern Ferroelectrics
journal, February 2007

New modalities of strain-control of ferroelectric thin films
journal, May 2016

Projector augmented-wave method
journal, December 1994

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

Phonons and related crystal properties from density-functional perturbation theory
journal, July 2001

Tunability of the dielectric response of epitaxially strained $SrTi O_{3}$ from first principles
journal, January 2005

Special points for Brillouin-zone integrations
journal, June 1976

Short-circuit boundary conditions in ferroelectric $Pb Ti O_{3}$ thin films
journal, August 2006

Die Gesetze der Krystallochemie
journal, May 1926

Orientation-dependent properties of epitaxially strained perovskite oxide thin films: Insights from first-principles calculations
journal, May 2017

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

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

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

Ab initio study of the phase diagram of epitaxial ${BaTiO}_{3}$
journal, June 2004

Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994

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VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
journal, October 2011

Theoretical investigations of epitaxial strain effects in ferroelectric oxide thin films and superlattices
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Systematic ab initio study of the phase diagram of epitaxially strained SrTiO3
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Physics of thin-film ferroelectric oxides
journal, October 2005

Ab initiomolecular dynamics for liquid metals
journal, January 1993

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journal, October 2005

A database to enable discovery and design of piezoelectric materials
journal, September 2015

Strain-induced ferroelectricity in orthorhombic ${CaTiO}_{3}$ from first principles
journal, June 2009

Ab initio statistical mechanics of the ferroelectric phase transition in ${PbTiO}_{3}$
journal, March 1997

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journal, October 2005