Characterization of tetragonal phases of SrRuO3 under epitaxial strain by density functional theory

Herklotz, Andreas; Dörr, Kathrin

doi:10.1140/epjb/e2015-50843-9

Title: Characterization of tetragonal phases of SrRuO₃ under epitaxial strain by density functional theory

Abstract

Using density functional theory calculations we research the effect of strain on the magnetic and structural properties of tetragonal SrRuO₃. All four different oxygen octahedra rotation patterns that are in agreement with tetragonal symmetry are considered and compared with the bulk-like orthorhombic structure. We find that among the tetragonal structures the phase with I₄ /mcm symmetry is energetically most favorable. This structure is also lower in energy than the orthorhombic phase for compressive and tensile strain larger than -2.1% and +3.8%, respectively. The stability of the magnetic moment is found to be greatly dependent on the octahedra rotation pattern. Finally, the magnetic moment of the zero or one-tilt systems is quenched under tensile strain, while ferromagnetic order is preserved in the two or three-tilt systems.

Authors:

Herklotz, Andreas ^[1]; Dörr, Kathrin ^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
Martin Luther University, Halle (Germany). Institute for Physics

Publication Date:: Wed Mar 11 00:00:00 EDT 2015

Research Org.:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Org.:: USDOE

OSTI Identifier:: 1324127

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: European Physical Journal. B, Condensed Matter and Complex Systems

Additional Journal Information:: Journal Volume: 88; Journal Issue: 3; Journal ID: ISSN 1434-6028

Publisher:: Springer

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; SrRuO3; DFT; thin films; magnetic moment; structural phase transition

Citation Formats


                    Herklotz, Andreas, and Dörr, Kathrin. Characterization of tetragonal phases of SrRuO3 under epitaxial strain by density functional theory.  United States: N. p., 2015. 
Web.  doi:10.1140/epjb/e2015-50843-9.

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                    Herklotz, Andreas, & Dörr, Kathrin. Characterization of tetragonal phases of SrRuO3 under epitaxial strain by density functional theory.  United States.  https://doi.org/10.1140/epjb/e2015-50843-9

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                    Herklotz, Andreas, and Dörr, Kathrin. Wed .  
"Characterization of tetragonal phases of SrRuO3 under epitaxial strain by density functional theory".  United States.  https://doi.org/10.1140/epjb/e2015-50843-9.  https://www.osti.gov/servlets/purl/1324127.

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@article{osti_1324127,

  title        = {Characterization of tetragonal phases of SrRuO3 under epitaxial strain by density functional theory},

  author       = {Herklotz, Andreas and Dörr, Kathrin},

  abstractNote = {Using density functional theory calculations we research the effect of strain on the magnetic and structural properties of tetragonal SrRuO3. All four different oxygen octahedra rotation patterns that are in agreement with tetragonal symmetry are considered and compared with the bulk-like orthorhombic structure. We find that among the tetragonal structures the phase with I4 /mcm symmetry is energetically most favorable. This structure is also lower in energy than the orthorhombic phase for compressive and tensile strain larger than -2.1% and +3.8%, respectively. The stability of the magnetic moment is found to be greatly dependent on the octahedra rotation pattern. Finally, the magnetic moment of the zero or one-tilt systems is quenched under tensile strain, while ferromagnetic order is preserved in the two or three-tilt systems.},

  doi          = {10.1140/epjb/e2015-50843-9},

  journal      = {European Physical Journal. B, Condensed Matter and Complex Systems},

  number       = 3,

  volume       = 88,

  place        = {United States},

  year         = {Wed Mar 11 00:00:00 EDT 2015},

  month        = {Wed Mar 11 00:00:00 EDT 2015}

}

Copy to clipboard

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Works referencing / citing this record:

Unconventional anomalous Hall effect driven by oxygen-octahedra-tailoring of the SrRuO ₃ structure
journal, June 2019

Ziese, M.; Jin, L.; Lindfors-Vrejoiu, I.
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Das, S.; Rata, A. D.; Maznichenko, I. V.
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Thickness‐Dependent Ru Exchange Spring at La _0.7 Sr _0.3 MnO ₃ –SrRuO ₃ Interface
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Koch, Martin M.; Bergmann, Lukas; Agrestini, Stefano
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Title: Characterization of tetragonal phases of SrRuO3 under epitaxial strain by density functional theory

Abstract

Citation Formats

First-principles prediction of oxygen octahedral rotations in perovskite-structure EuTiO 3 journal, March 2012

Orthorhombic-to-tetragonal transition of SrRuO 3 layers in Pr 0.7 Ca 0.3 MnO 3 /SrRuO 3 superlattices journal, August 2011

Electronic structure and magnetism in Ru-based perovskites journal, August 1997

Atomic level observation of octahedral distortions at the perovskite oxide heterointerface journal, July 2013

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

Indications of weak electronic correlations in SrRuO 3 from first-principles calculations journal, August 2012

Control of oxygen octahedral rotations and physical properties in SrRuO 3 films journal, December 2013

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

Quantifying octahedral rotations in strained perovskite oxide films journal, July 2010

Octahedral Tilting in Perovskites. I. Geometrical Considerations journal, February 1997

Magnetism of the tensile-strain-induced tetragonal state of SrRuO 3 films journal, October 2013

Structure, physical properties, and applications of SrRuO 3 thin films journal, March 2012

Structural, electronic, and magnetic properties of Sr Ru O 3 under epitaxial strain journal, September 2006

Phase-Transition Temperatures of Strained Single-Crystal SrRuO 3 Thin Films journal, February 2010

Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially strained orthorhombic LaMnO 3 journal, November 2013

The classification of tilted octahedra in perovskites journal, November 1972

Landau theory of tilting of oxygen octahedra in perovskites journal, May 2012

Group-Theoretical Analysis of Octahedral Tilting in Perovskites journal, December 1998

Electronic properties of bulk and thin film SrRuO 3 : Search for the metal-insulator transition journal, October 2008

ABINIT: First-principles approach to material and nanosystem properties journal, December 2009

Thermal, magnetic, and transport properties of single-crystal Sr 1 − x Ca x RuO 3 ( 0 <~ x <~ 1 . 0 ) journal, July 1997

First-Principles Calculations of Phase Transition in CaTiO3 under Negative Static Pressure journal, September 2011

Room temperature epitaxial stabilization of a tetragonal phase in ARuO3 (A=Ca and Sr) thin films journal, August 2008

High-temperature phases of SrRuO 3 journal, July 1998

Manipulating magnetic properties of SrRuO 3 and CaRuO 3 with epitaxial and uniaxial strains journal, June 2008

Epitaxial strain effect in tetragonal SrRuO 3 thin films journal, May 2013

Substrate coherency driven octahedral rotations in perovskite oxide films journal, September 2010

Evidence against strong correlation in 4 d transition-metal oxides CaRuO 3 and SrRuO 3 journal, April 2005

Metallic ferromagnetism: Progress in our understanding of an old strong-coupling problem book, January 1999

Large Isosymmetric Reorientation of Oxygen Octahedra Rotation Axes in Epitaxially Strained Perovskites journal, June 2011

A brief introduction to the ABINIT software package journal, January 2005

Unconventional anomalous Hall effect driven by oxygen-octahedra-tailoring of the SrRuO 3 structure journal, June 2019

Controlling Octahedral Rotations in a Perovskite via Strain Doping journal, May 2016

Termination control of magnetic coupling at a complex oxide interface preprint, January 2016

Low-field switching of noncollinear spin texture at L a 0.7 S r 0.3 Mn O 3 − SrRu O 3 interfaces journal, January 2019

Thickness‐Dependent Ru Exchange Spring at La 0.7 Sr 0.3 MnO 3 –SrRuO 3 Interface journal, February 2020

Title: Characterization of tetragonal phases of SrRuO₃ under epitaxial strain by density functional theory

First-principles prediction of oxygen octahedral rotations in perovskite-structure EuTiO $_{3}$
journal, March 2012

Orthorhombic-to-tetragonal transition of SrRuO ₃ layers in Pr _0.7 Ca _0.3 MnO ₃ /SrRuO ₃ superlattices
journal, August 2011

Electronic structure and magnetism in Ru-based perovskites
journal, August 1997

Atomic level observation of octahedral distortions at the perovskite oxide heterointerface
journal, July 2013

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

Indications of weak electronic correlations in SrRuO $_{3}$ from first-principles calculations
journal, August 2012

Control of oxygen octahedral rotations and physical properties in ${SrRuO}_{3}$ films
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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

Quantifying octahedral rotations in strained perovskite oxide films
journal, July 2010

Octahedral Tilting in Perovskites. I. Geometrical Considerations
journal, February 1997

Magnetism of the tensile-strain-induced tetragonal state of SrRuO $_{3}$ films
journal, October 2013

Structure, physical properties, and applications of ${SrRuO}_{3}$ thin films
journal, March 2012

Structural, electronic, and magnetic properties of $Sr Ru O_{3}$ under epitaxial strain
journal, September 2006

Phase-Transition Temperatures of Strained Single-Crystal SrRuO ₃ Thin Films
journal, February 2010

Strong coupling of Jahn-Teller distortion to oxygen-octahedron rotation and functional properties in epitaxially strained orthorhombic LaMnO $_{3}$
journal, November 2013

The classification of tilted octahedra in perovskites
journal, November 1972

Landau theory of tilting of oxygen octahedra in perovskites
journal, May 2012

Group-Theoretical Analysis of Octahedral Tilting in Perovskites
journal, December 1998

Electronic properties of bulk and thin film ${SrRuO}_{3}$ : Search for the metal-insulator transition
journal, October 2008

ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009

Thermal, magnetic, and transport properties of single-crystal ${Sr}_{1 - x} {Ca}_{x} {RuO}_{3}$ $(0 <~ x <~ 1.0)$
journal, July 1997

First-Principles Calculations of Phase Transition in CaTiO3 under Negative Static Pressure
journal, September 2011

Room temperature epitaxial stabilization of a tetragonal phase in ARuO3 (A=Ca and Sr) thin films
journal, August 2008

High-temperature phases of ${SrRuO}_{3}$
journal, July 1998

Manipulating magnetic properties of ${SrRuO}_{3}$ and ${CaRuO}_{3}$ with epitaxial and uniaxial strains
journal, June 2008

Epitaxial strain effect in tetragonal SrRuO ₃ thin films
journal, May 2013

Substrate coherency driven octahedral rotations in perovskite oxide films
journal, September 2010

Evidence against strong correlation in $4 d$ transition-metal oxides ${CaRuO}_{3}$ and ${SrRuO}_{3}$
journal, April 2005

Metallic ferromagnetism: Progress in our understanding of an old strong-coupling problem
book, January 1999

Large Isosymmetric Reorientation of Oxygen Octahedra Rotation Axes in Epitaxially Strained Perovskites
journal, June 2011

A brief introduction to the ABINIT software package
journal, January 2005

Unconventional anomalous Hall effect driven by oxygen-octahedra-tailoring of the SrRuO ₃ structure
journal, June 2019

Controlling Octahedral Rotations in a Perovskite via Strain Doping
journal, May 2016

Termination control of magnetic coupling at a complex oxide interface
preprint, January 2016

Low-field switching of noncollinear spin texture at $L a_{0.7} S r_{0.3} Mn O_{3} − SrRu O_{3}$ interfaces
journal, January 2019

Thickness‐Dependent Ru Exchange Spring at La _0.7 Sr _0.3 MnO ₃ –SrRuO ₃ Interface
journal, February 2020