Unexpected crystalline homogeneity from the disordered bond network in La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3 films

Brahlek, Matthew; Mazza, Alessandro R.; Pitike, Krishna Chaitanya; Skoropata, Elizabeth; Lapano, Jason; Eres, Gyula; Cooper, Valentino R.; Ward, T. Zac

doi:10.1103/physrevmaterials.4.054407

Title: Unexpected crystalline homogeneity from the disordered bond network in La(Cr_0.2Mn_0.2Fe_0.2Co_0.2Ni_0.2)O₃ films

Abstract

Designing and understanding functional electronic and magnetic properties in perovskite oxides requires controlling and tuning the underlying crystal lattice. In this work, we report the structure, including oxygen and cation positions, of a single-crystal, entropy stabilized perovskite oxide film of La(Cr_0.2Mn_0.2Fe_0.2Co_0.2Ni_0.2)O₃ grown on SrTiO3 (001). The parent materials range from orthorhombic (LaCrO₃, LaMnO₃, and LaFeO₃) to rhombohedral (LaCoO₃ and LaNiO₃), and first principles calculations indicate that these structural motifs are nearly degenerate in energy and should be highly distorted site to site. Despite this extraordinary local configurational disorder on the B-site sublattice, we find a structure with unexpected macroscopic crystalline homogeneity with a clear orthorhombic unit cell, whose orientation is demonstrated to be controlled by the strain and crystal structure of the substrate for films grown on (La_0.3Sr_0.7)(Al_0.65Ta_0.35)O₃ and NdGaO₃ (110). Furthermore, quantification of the atom positions within the unit cell reveals that the orthorhombic distortions are small, close to LaCrO_3, which may be driven by a combination of disorder averaging and the average ionic radii. This is a step toward understanding the rules for designing crystal motifs and tuning functional properties through controlled configurational complexity.

Authors:

Brahlek, Matthew ^[1];

^[1]; Pitike, Krishna Chaitanya ^[1];

^[1]; Lapano, Jason ^[1]; Eres, Gyula ^[1];

^[1];

^[1]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Publication Date:: Tue May 12 00:00:00 EDT 2020

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

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

OSTI Identifier:: 1651333

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Physical Review Materials

Additional Journal Information:: Journal Volume: 4; Journal Issue: 5; Journal ID: ISSN 2475-9953

Publisher:: American Physical Society (APS)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE; Complex oxides; perovskite; transition-metal oxides; epitaxy; configurationally complex materials; crystal structure; entropy stabilized oxides; oxygen octahedra

Citation Formats


                    Brahlek, Matthew, Mazza, Alessandro R., Pitike, Krishna Chaitanya, Skoropata, Elizabeth, Lapano, Jason, Eres, Gyula, Cooper, Valentino R., and Ward, T. Zac. Unexpected crystalline homogeneity from the disordered bond network in La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3 films.  United States: N. p., 2020. 
Web.  doi:10.1103/physrevmaterials.4.054407.

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                    Brahlek, Matthew, Mazza, Alessandro R., Pitike, Krishna Chaitanya, Skoropata, Elizabeth, Lapano, Jason, Eres, Gyula, Cooper, Valentino R., & Ward, T. Zac. Unexpected crystalline homogeneity from the disordered bond network in La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3 films.  United States.  https://doi.org/10.1103/physrevmaterials.4.054407

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                    Brahlek, Matthew, Mazza, Alessandro R., Pitike, Krishna Chaitanya, Skoropata, Elizabeth, Lapano, Jason, Eres, Gyula, Cooper, Valentino R., and Ward, T. Zac. Tue .  
"Unexpected crystalline homogeneity from the disordered bond network in La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3 films".  United States.  https://doi.org/10.1103/physrevmaterials.4.054407.  https://www.osti.gov/servlets/purl/1651333.

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@article{osti_1651333,

  title        = {Unexpected crystalline homogeneity from the disordered bond network in La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3 films},

  author       = {Brahlek, Matthew and Mazza, Alessandro R. and Pitike, Krishna Chaitanya and Skoropata, Elizabeth and Lapano, Jason and Eres, Gyula and Cooper, Valentino R. and Ward, T. Zac},

  abstractNote = {Designing and understanding functional electronic and magnetic properties in perovskite oxides requires controlling and tuning the underlying crystal lattice. In this work, we report the structure, including oxygen and cation positions, of a single-crystal, entropy stabilized perovskite oxide film of La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3 grown on SrTiO3 (001). The parent materials range from orthorhombic (LaCrO3, LaMnO3, and LaFeO3) to rhombohedral (LaCoO3 and LaNiO3), and first principles calculations indicate that these structural motifs are nearly degenerate in energy and should be highly distorted site to site. Despite this extraordinary local configurational disorder on the B-site sublattice, we find a structure with unexpected macroscopic crystalline homogeneity with a clear orthorhombic unit cell, whose orientation is demonstrated to be controlled by the strain and crystal structure of the substrate for films grown on (La0.3Sr0.7)(Al0.65Ta0.35)O3 and NdGaO3 (110). Furthermore, quantification of the atom positions within the unit cell reveals that the orthorhombic distortions are small, close to LaCrO3, which may be driven by a combination of disorder averaging and the average ionic radii. This is a step toward understanding the rules for designing crystal motifs and tuning functional properties through controlled configurational complexity.},

  doi          = {10.1103/physrevmaterials.4.054407},

  journal      = {Physical Review Materials},

  number       = 5,

  volume       = 4,

  place        = {United States},

  year         = {Tue May 12 00:00:00 EDT 2020},

  month        = {Tue May 12 00:00:00 EDT 2020}

}

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Title: Unexpected crystalline homogeneity from the disordered bond network in La(Cr0.2Mn0.2Fe0.2Co0.2Ni0.2)O3 films

Abstract

Citation Formats

Entropy-stabilized oxides journal, September 2015

Effective ionic radii in oxides and fluorides journal, May 1969

Epitaxial stabilization of ultra thin films of high entropy perovskite journal, February 2020

Magnetic anisotropy in single-crystal high-entropy perovskite oxide La ( C r 0.2 M n 0.2 F e 0.2 C o 0.2 N i 0.2 ) O 3 films journal, January 2020

Ferromagnetic interactions in non-metallic perovskites journal, December 1965

A neutron diffraction study of LaCoO3 in the temperature range 4.2 < T < 1248 K journal, March 1986

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

Crystal Structure Refinement and Stability of LaFexNi1−xO3Solid Solutions journal, November 1997

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides journal, September 1976

Simple ways of determining perovskite structures journal, November 1975

Metal-insulator transitions journal, October 1998

Structural, Magnetic, and Thermal Properties of La1−tCatCrO3−δ journal, January 1996

Die Gesetze der Krystallochemie journal, May 1926

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

Octahedral rotation patterns in strained EuFeO 3 and other Pbnm perovskite films: Implications for hybrid improper ferroelectricity journal, July 2016

Local structure of the Mg x Ni x Co x Cu x Zn x O( x =0.2) entropy-stabilized oxide: An EXAFS study journal, April 2017

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study journal, January 1998

A ferroelectric quantum phase transition inside the superconducting dome of Sr1−xCaxTiO3−δ journal, April 2017

On the atomic scattering factor for O 2− journal, March 1983

Elements of Modern X-ray Physics book, March 2011

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

Cation effects in doped La2CuO4 superconductors journal, July 1998

The classification of tilted octahedra in perovskites journal, November 1972

Special quasirandom structures journal, July 1990

Electronic Origin of Oxygen Transport Behavior in La-Based Perovskites: A Density Functional Theory Study journal, December 2018

Oxygen stoichiometry, ferromagnetism, and transport properties of La 2 − x NiMnO 6 + δ journal, August 2003

Electronic and ionic transport properties and other physical aspects of perovskites journal, September 2004

Neutron-diffraction study of the Jahn-Teller transition in stoichiometric LaMnO 3 journal, February 1998

Multiferroics progress and prospects in thin films journal, January 2007

Multiferroics: a magnetic twist for ferroelectricity journal, January 2007

Universal Octahedral-Site Distortion in Orthorhombic Perovskite Oxides journal, February 2005

Determination of B-site ordering and structural transformations in the mixed transition metal perovskites La 2 CoMnO 6 and La 2 NiMnO 6 journal, July 2003

Effects of chemical and hydrostatic pressures on structural, magnetic, and electronic properties of R 2 NiMn O 6 ( R = rare − earth ion ) double perovskites journal, November 2014

Structural refinement of Pbnm -type perovskite films from analysis of half-order diffraction peaks journal, January 2017

Effects of Oxygen Mobility in La–Fe-Based Perovskites on the Catalytic Activity and Selectivity of Methane Oxidation journal, January 2020

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

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Title: Unexpected crystalline homogeneity from the disordered bond network in La(Cr_0.2Mn_0.2Fe_0.2Co_0.2Ni_0.2)O₃ films

Entropy-stabilized oxides
journal, September 2015

Effective ionic radii in oxides and fluorides
journal, May 1969

Epitaxial stabilization of ultra thin films of high entropy perovskite
journal, February 2020

Magnetic anisotropy in single-crystal high-entropy perovskite oxide $La (C r_{0.2} M n_{0.2} F e_{0.2} C o_{0.2} N i_{0.2}) O_{3}$ films
journal, January 2020

Ferromagnetic interactions in non-metallic perovskites
journal, December 1965

A neutron diffraction study of LaCoO3 in the temperature range 4.2 < T < 1248 K
journal, March 1986

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

Crystal Structure Refinement and Stability of LaFexNi1−xO3Solid Solutions
journal, November 1997

Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides
journal, September 1976

Simple ways of determining perovskite structures
journal, November 1975

Metal-insulator transitions
journal, October 1998

Structural, Magnetic, and Thermal Properties of La1−tCatCrO3−δ
journal, January 1996

Die Gesetze der Krystallochemie
journal, May 1926

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

Octahedral rotation patterns in strained ${EuFeO}_{3}$ and other Pbnm perovskite films: Implications for hybrid improper ferroelectricity
journal, July 2016

Local structure of the Mg _x Ni _x Co _x Cu _x Zn _x O( x =0.2) entropy-stabilized oxide: An EXAFS study
journal, April 2017

Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998

A ferroelectric quantum phase transition inside the superconducting dome of Sr1−xCaxTiO3−δ
journal, April 2017

On the atomic scattering factor for O ²⁻
journal, March 1983

Elements of Modern X-ray Physics
book, March 2011

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

Cation effects in doped La2CuO4 superconductors
journal, July 1998

The classification of tilted octahedra in perovskites
journal, November 1972

Special quasirandom structures
journal, July 1990

Electronic Origin of Oxygen Transport Behavior in La-Based Perovskites: A Density Functional Theory Study
journal, December 2018

Oxygen stoichiometry, ferromagnetism, and transport properties of ${La}_{2 - x} {NiMnO}_{6 + δ}$
journal, August 2003

Electronic and ionic transport properties and other physical aspects of perovskites
journal, September 2004

Neutron-diffraction study of the Jahn-Teller transition in stoichiometric ${LaMnO}_{3}$
journal, February 1998

Multiferroics progress and prospects in thin films
journal, January 2007

Multiferroics: a magnetic twist for ferroelectricity
journal, January 2007

Universal Octahedral-Site Distortion in Orthorhombic Perovskite Oxides
journal, February 2005

Determination of B-site ordering and structural transformations in the mixed transition metal perovskites La ₂ CoMnO ₆ and La ₂ NiMnO ₆
journal, July 2003

Effects of chemical and hydrostatic pressures on structural, magnetic, and electronic properties of $R_{2} NiMn O_{6}$ $(R = rare − earth ion)$ double perovskites
journal, November 2014

Structural refinement of Pbnm -type perovskite films from analysis of half-order diffraction peaks
journal, January 2017

Effects of Oxygen Mobility in La–Fe-Based Perovskites on the Catalytic Activity and Selectivity of Methane Oxidation
journal, January 2020

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

Multiple magnetic phases of ${La}_{2} {CoMnO}_{6 - δ}$ $(0 <~ δ <~ 0.05)$
journal, January 2003

Efficient stochastic generation of special quasirandom structures
journal, September 2013

Magnetic Oxide Heterostructures
journal, July 2014

Enthalpies of Formation of LaMO ₃ Perovskites (M = Cr, Fe, Co, and Ni)
journal, January 2005