Instability of the layered orthorhombic post-perovskite phase of SrTiO3 and other candidate orthorhombic phases under pressure

Bhandari, Churna; Lambrecht, Walter R. L.

doi:10.1016/j.ssc.2018.02.006

Title: Instability of the layered orthorhombic post-perovskite phase of SrTiO₃ and other candidate orthorhombic phases under pressure

Abstract

Although the tetragonal antiferro-electrically distorted (AFD) phase with space group I4/mcm is well known for SrTiO₃ to occur below 105 K, there are also some hints in the literature of an orthorhombic phase, either at the lower temperature or at high pressure. A previously proposed orthorhombic layered structure of SrTiO₃, known as the post-perovskite or CaIrO₃ structure with space group Cmcm is shown to have significantly higher energy than the cubic or tetragonal phase and to have its minimum volume at larger volume than cubic perovskite. The Cmcm structure is thus ruled out. We also study an alternative Pnma phase obtained by two octahedral rotations about different axes. This phase is discovered to have slightly lower energy than the I4/mcm phase in spite of the fact that its parent, in-phase tilted P4/mbm phase is not found to occur. Our calculated enthalpies of formation show that the I4/mcm phase occurs at slightly higher volume than the cubic phase and has a negative transition pressure relative to the cubic phase, which suggests that it does not correspond to the high-pressure tetragonal phase. The enthalpy of the Pnma phase is almost indistinguishable from the I4/mcm phase. Alternative ferro-electric tetragonal and orthorhombic structures previouslymore » suggested in literature are discussed.« less

Authors:

Bhandari, Churna ^[1];

^[2]

Univ. of Missouri, Columbia, MO (United States)
Case Western Reserve Univ., Cleveland, OH (United States)

Publication Date:: Sat Feb 24 00:00:00 EST 2018

Research Org.:: Case Western Reserve Univ., Cleveland, OH (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:: 1591870

Grant/Contract Number:: SC0008933

Resource Type:: Accepted Manuscript

Journal Name:: Solid State Communications

Additional Journal Information:: Journal Volume: 274; Journal Issue: C; Journal ID: ISSN 0038-1098

Publisher:: Elsevier

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; A. Perovskite oxide; D. High pressure transformation; E. First-principles calculation

Citation Formats


                    Bhandari, Churna, and Lambrecht, Walter R. L. Instability of the layered orthorhombic post-perovskite phase of SrTiO3 and other candidate orthorhombic phases under pressure.  United States: N. p., 2018. 
Web.  doi:10.1016/j.ssc.2018.02.006.

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                    Bhandari, Churna, & Lambrecht, Walter R. L. Instability of the layered orthorhombic post-perovskite phase of SrTiO3 and other candidate orthorhombic phases under pressure.  United States.  https://doi.org/10.1016/j.ssc.2018.02.006

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                    Bhandari, Churna, and Lambrecht, Walter R. L. Sat .  
"Instability of the layered orthorhombic post-perovskite phase of SrTiO3 and other candidate orthorhombic phases under pressure".  United States.  https://doi.org/10.1016/j.ssc.2018.02.006.  https://www.osti.gov/servlets/purl/1591870.

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@article{osti_1591870,

  title        = {Instability of the layered orthorhombic post-perovskite phase of SrTiO3 and other candidate orthorhombic phases under pressure},

  author       = {Bhandari, Churna and Lambrecht, Walter R. L.},

  abstractNote = {Although the tetragonal antiferro-electrically distorted (AFD) phase with space group I4/mcm is well known for SrTiO3 to occur below 105 K, there are also some hints in the literature of an orthorhombic phase, either at the lower temperature or at high pressure. A previously proposed orthorhombic layered structure of SrTiO3, known as the post-perovskite or CaIrO3 structure with space group Cmcm is shown to have significantly higher energy than the cubic or tetragonal phase and to have its minimum volume at larger volume than cubic perovskite. The Cmcm structure is thus ruled out. We also study an alternative Pnma phase obtained by two octahedral rotations about different axes. This phase is discovered to have slightly lower energy than the I4/mcm phase in spite of the fact that its parent, in-phase tilted P4/mbm phase is not found to occur. Our calculated enthalpies of formation show that the I4/mcm phase occurs at slightly higher volume than the cubic phase and has a negative transition pressure relative to the cubic phase, which suggests that it does not correspond to the high-pressure tetragonal phase. The enthalpy of the Pnma phase is almost indistinguishable from the I4/mcm phase. Alternative ferro-electric tetragonal and orthorhombic structures previously suggested in literature are discussed.},

  doi          = {10.1016/j.ssc.2018.02.006},

  journal      = {Solid State Communications},

  number       = C,

  volume       = 274,

  place        = {United States},

  year         = {Sat Feb 24 00:00:00 EST 2018},

  month        = {Sat Feb 24 00:00:00 EST 2018}

}

Copy to clipboard

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Title: Instability of the layered orthorhombic post-perovskite phase of SrTiO3 and other candidate orthorhombic phases under pressure

Abstract

Citation Formats

Ti K Pre-Edge in SrTiO3 under Pressure: Experiments and Full-Potential First-Principles Calculations conference, January 2007

Electron Paramagnetic Resonance of Trivalent Gadolinium Ions in Strontium and Barium Titanates journal, August 1962

Microwave Losses in Strontium Titanate above the Phase Transition journal, March 1962

Elastic Constants of Strontium Titanate journal, January 1963

Electronic Transport in Strontium Titanate journal, April 1964

X‐Ray Diffractometry of Low‐Temperature Phase Transformations in Strontium Titanate journal, July 1964

Soft Phonon Modes and the 110°K Phase Transition in SrTi O 3 journal, July 1968

Lattice-Dynamical Study of the 110°K Phase Transition in SrTi O 3 journal, January 1969

Competing Structural Instabilities in Cubic Perovskites journal, March 1995

SrTi O 3 : An intrinsic quantum paraelectric below 4 K journal, April 1979

Indication for a novel phase in the quantum paraelectric regime of SrTiO3 journal, June 1991

Dielectric spectroscopy in SrTiO 3 journal, July 1994

Effect of quantum fluctuations on structural phase transitions in SrTiO 3 and BaTiO 3 journal, March 1996

Brillouin scattering of SrTiO3under high pressure journal, October 1988

Phase transition of SrTiO 3 under high pressure journal, December 1992

Ti K Pre-Edge in SrTiO3 under Pressure: Experiments and Full-Potential First-Principles Calculations conference, January 2007

Raman scattering study of SrTiO3 at high pressure journal, November 1997

Elasticity of SrTiO 3 perovskite under high pressure in cubic, tetragonal and orthorhombic phases journal, July 2010

Tern�re Oxide der �bergangsmetalle. IV. Erdalkaliiridium(IV)-oxide: Kristallstruktur von CalrO3 journal, March 1965

Post-Perovskite Phase Transition in MgSiO3 journal, May 2004

First-principles study of ferroelectric and antiferrodistortive instabilities in tetragonal SrTiO 3 journal, December 2000

Impact of structural transitions on electron transport at LaAlO 3 /SrTiO 3 heterointerfaces journal, February 2012

Self-Consistent Equations Including Exchange and Correlation Effects journal, November 1965

Ab initiomolecular dynamics for liquid metals journal, January 1993

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

Van der Waals Density Functional for General Geometries journal, June 2004

Van der Waals density functionals applied to solids journal, May 2011

Title: Instability of the layered orthorhombic post-perovskite phase of SrTiO₃ and other candidate orthorhombic phases under pressure

Ti K Pre-Edge in SrTiO3 under Pressure: Experiments and Full-Potential First-Principles Calculations
conference, January 2007

Electron Paramagnetic Resonance of Trivalent Gadolinium Ions in Strontium and Barium Titanates
journal, August 1962

Microwave Losses in Strontium Titanate above the Phase Transition
journal, March 1962

Elastic Constants of Strontium Titanate
journal, January 1963

Electronic Transport in Strontium Titanate
journal, April 1964

X‐Ray Diffractometry of Low‐Temperature Phase Transformations in Strontium Titanate
journal, July 1964

Soft Phonon Modes and the 110°K Phase Transition in SrTi $O_{3}$
journal, July 1968

Lattice-Dynamical Study of the 110°K Phase Transition in SrTi $O_{3}$
journal, January 1969

Competing Structural Instabilities in Cubic Perovskites
journal, March 1995

SrTi $O_{3}$ : An intrinsic quantum paraelectric below 4 K
journal, April 1979

Indication for a novel phase in the quantum paraelectric regime of SrTiO3
journal, June 1991

Dielectric spectroscopy in ${SrTiO}_{3}$
journal, July 1994

Effect of quantum fluctuations on structural phase transitions in ${SrTiO}_{3}$ and ${BaTiO}_{3}$
journal, March 1996

Brillouin scattering of SrTiO₃under high pressure
journal, October 1988

Phase transition of SrTiO ₃ under high pressure
journal, December 1992

Ti K Pre-Edge in SrTiO3 under Pressure: Experiments and Full-Potential First-Principles Calculations
conference, January 2007

Raman scattering study of SrTiO3 at high pressure
journal, November 1997

Elasticity of SrTiO ₃ perovskite under high pressure in cubic, tetragonal and orthorhombic phases
journal, July 2010

Tern�re Oxide der �bergangsmetalle. IV. Erdalkaliiridium(IV)-oxide: Kristallstruktur von CalrO3
journal, March 1965

Post-Perovskite Phase Transition in MgSiO3
journal, May 2004

First-principles study of ferroelectric and antiferrodistortive instabilities in tetragonal ${SrTiO}_{3}$
journal, December 2000

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journal, February 2012

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965

Ab initiomolecular dynamics for liquid metals
journal, January 1993

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

Van der Waals Density Functional for General Geometries
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Van der Waals density functionals applied to solids
journal, May 2011