Machine learning substitutional defect formation energies in ABO3 perovskites

Sharma, Vinit; Kumar, Pankaj; Dev, Pratibha; Pilania, Ghanshyam

doi:10.1063/5.0015538

Title: Machine learning substitutional defect formation energies in ABO₃ perovskites

Abstract

Perovskite oxides are a promising material platform for use in a wide range of technological applications including electronics, sensors, fuel cells, and catalysis. This is owing to the extraordinary tunability of their physical and chemical properties via defect engineering. The feasibility and the stability of a defect, such as a substitutional dopant, in the host lattice is usually obtained via experiments and/or through detailed quantum mechanical calculations. Both of these conventional routes are expensive and time consuming. An alternative is a data-driven machine learning (ML)-based approach. In this work, we have applied ML techniques to identify the factors that influence defect formation energy, which is an important measure of the stability of the defects, in perovskite oxides. Using 13 elemental properties as features and random forest regression, we demonstrate a systematic approach to down-selecting from the larger set of features to those that are important, establishing a framework for accurate predictions of the defect formation energy. We quantitatively show that the most important factors that control the dopant stability are the dopant ionic size, heat of formation, effective tolerance factor, and oxidation state. Our work reveals previously unknown correlations, chemical trends, and the interplay between stability and underlying chemistries. Hence,more »« less

Authors:

^[1];

^[2];

^[3]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); Univ. of Tennessee, Knoxville, TN (United States)
Howard Univ., Washington, DC (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Research Org.:: Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)

Sponsoring Org.:: USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program; National Science Foundation (NSF)

OSTI Identifier:: 1756805

Alternate Identifier(s):: OSTI ID: 1638546

Report Number(s):: LA-UR-20-24008
Journal ID: ISSN 0021-8979; TRN: US2206008

Grant/Contract Number:: 89233218CNA000001; 20190043DR; TG-DMR160051; PHY180014; ACI-1548562; ECCS-1831954; AC52-06NA25396

Resource Type:: Accepted Manuscript

Journal Name:: Journal of Applied Physics

Additional Journal Information:: Journal Volume: 128; Journal Issue: 3; Journal ID: ISSN 0021-8979

Publisher:: American Institute of Physics (AIP)

Country of Publication:: United States

Language:: English

Subject:: 36 MATERIALS SCIENCE

Citation Formats


                    Sharma, Vinit, Kumar, Pankaj, Dev, Pratibha, and Pilania, Ghanshyam. Machine learning substitutional defect formation energies in ABO3 perovskites.  United States: N. p., 2020. 
Web.  doi:10.1063/5.0015538.

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                    Sharma, Vinit, Kumar, Pankaj, Dev, Pratibha, & Pilania, Ghanshyam. Machine learning substitutional defect formation energies in ABO3 perovskites.  United States.  https://doi.org/10.1063/5.0015538

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                    Sharma, Vinit, Kumar, Pankaj, Dev, Pratibha, and Pilania, Ghanshyam. Wed .  
"Machine learning substitutional defect formation energies in ABO3 perovskites".  United States.  https://doi.org/10.1063/5.0015538.  https://www.osti.gov/servlets/purl/1756805.

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@article{osti_1756805,

  title        = {Machine learning substitutional defect formation energies in ABO3 perovskites},

  author       = {Sharma, Vinit and Kumar, Pankaj and Dev, Pratibha and Pilania, Ghanshyam},

  abstractNote = {Perovskite oxides are a promising material platform for use in a wide range of technological applications including electronics, sensors, fuel cells, and catalysis. This is owing to the extraordinary tunability of their physical and chemical properties via defect engineering. The feasibility and the stability of a defect, such as a substitutional dopant, in the host lattice is usually obtained via experiments and/or through detailed quantum mechanical calculations. Both of these conventional routes are expensive and time consuming. An alternative is a data-driven machine learning (ML)-based approach. In this work, we have applied ML techniques to identify the factors that influence defect formation energy, which is an important measure of the stability of the defects, in perovskite oxides. Using 13 elemental properties as features and random forest regression, we demonstrate a systematic approach to down-selecting from the larger set of features to those that are important, establishing a framework for accurate predictions of the defect formation energy. We quantitatively show that the most important factors that control the dopant stability are the dopant ionic size, heat of formation, effective tolerance factor, and oxidation state. Our work reveals previously unknown correlations, chemical trends, and the interplay between stability and underlying chemistries. Hence, these results showcase the efficacy of ML tools in identifying and quantifying different feature-dependencies and provide a promising route toward dopant selection in the perovskites. Herein, we have developed a framework that itself is general and can be potentially applied to other material classes.},

  doi          = {10.1063/5.0015538},

  journal      = {Journal of Applied Physics},

  number       = 3,

  volume       = 128,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

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Multiscale electric-field imaging of polarization vortex structures in PbTiO₃/SrTiO₃ superlattices

Journal Article Addiego, Christopher ; Zorn, Jacob A. ; Gao, Wenpei ; ... - APL Materials

In ferroelectric heterostructures, the interaction between intrinsic polarization and the electric field generates a rich set of localized electrical properties. The local electric field is determined by several connected factors, including the charge distribution of individual unit cells, the interfacial electromechanical boundary conditions, and chemical composition of the interfaces. However, especially in ferroelectric perovskites, a complete description of the local electric field across micro-, nano-, and atomic-length scales is missing. Here, by applying four-dimensional scanning transmission electron microscopy (4D STEM) with multiple probe sizes matching the size of structural features, we directly image the electric field of polarization vortices inmore »« less
https://doi.org/10.1063/5.0146713

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Title: Machine learning substitutional defect formation energies in ABO3 perovskites

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Generalized Gradient Approximation Made Simple journal, October 1996

Effects of moisture on (La, A)MnO 3 (A = Ca, Sr, and Ba) solid oxide fuel cell cathodes: a first-principles and experimental study journal, January 2016

Spectroscopic and photorefractive properties of molybdenum‐doped barium titanate journal, September 1995

Incorporation of Yttrium in Barium Titanate Ceramics journal, May 1999

Ca 2+ and Ga 3+ doped LaMnO 3 perovskite as a highly efficient and stable catalyst for two-step thermochemical water splitting journal, January 2017

Design Strategies for Efficient Nonstoichiometric Mixed Metal Oxide Electrocatalysts: Correlating Measurable Oxide Properties to Electrocatalytic Performance journal, September 2019

Substituting Sites of Rare Earth Ions in BaTiO 3 journal, March 1968

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

Perovskite Oxides: Preparation, Characterizations, and Applications in Heterogeneous Catalysis journal, August 2014

Simplifying decision trees journal, September 1987

Magnetic entropy change in polycrystalline La1−xKxMnO3 perovskites journal, August 2007

Ageing of low field dielectric constant and losses in (Hf, Zr)-doped BaTiO 3 ceramics journal, June 2000

Temperature stable Ba1−xCdxTiO3 dielectrics journal, October 2002

Influence of calcium doping on performance of LaMnO3 supercapacitors journal, June 2018

Ensemble Machine Learning book, January 2012

Dopants in Lanthanum Manganite: Insights from First-Principles Chemical Space Exploration journal, September 2016

Ferroelectric Ceramics: History and Technology journal, April 1999

Experimental study on the high performance of Zr doped LaCoO3 for solar thermochemical CO production journal, June 2020

Theoretical Prediction of Magnetic Properties of Ba(Ti1-xMx)O3 (M=Sc,V,Cr,Mn,Fe,Co,Ni,Cu) journal, December 2001

PTC Effect in BaTiO3 as a Function of Doping with 3d Elements journal, October 1981

Electric field control of the LaAlO3/SrTiO3 interface ground state journal, December 2008

Density functional theory and the band gap problem journal, March 1985

Understanding band gaps of solids in generalized Kohn–Sham theory journal, March 2017

Giant thermoelectric Seebeck coefficient of a two-dimensional electron gas in SrTiO3 journal, January 2007

The phase stability of BaTiO 3 as a function of doped 3d elements: an experimental study journal, February 1978

Theoretical Study on Interactions between Oxygen Vacancy and Doped Rare-Earth Elements in Barium Titanate journal, September 2011

Defect Chemistry of Donor-Doped BaTiO3 journal, April 1984

Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations journal, May 2007

The role of deep acceptor centers in the oxidation of acceptor-doped wide-band-gap perovskites ABO 3 journal, March 2017

Theoretical analysis of the structural deformation in Mn-doped BaTiO3 journal, February 2005

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles journal, October 2011

Dopant-mediated structural and magnetic properties of TbMnO 3 journal, July 2015

Enhanced Photoelectrochemical Response of BaTiO 3 with Fe Doping: Experiments and First-Principles Analysis journal, November 2011

Catalytic behavior of ABO3 perovskites in the oxidative coupling of methane journal, June 2020

Electronic structure of doped LaMnO 3 perovskite studied by x-ray photoemission spectroscopy journal, May 2001

Reversible Weight Change of Acceptor-Doped BaTiO3 journal, October 1981

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

Microstructural Investigations of Barium Titanate-Based Material for Base Metal Electrode Ceramic Multilayer Capacitor journal, April 2001

Special points for Brillouin-zone integrations journal, June 1976

Multifidelity Information Fusion with Machine Learning: A Case Study of Dopant Formation Energies in Hafnia journal, April 2019

Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys journal, September 2005

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

Structure and magnetic properties of substitution of K for La in LaMnO3 perovskite journal, May 2007

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

Defect studies of doped and undoped barium titanate using computer simulation techniques journal, January 1986

Influence of foreign ions on the crystal structure of BaTiO3 journal, November 2000

Cationic surface segregation in doped LaMnO3 journal, February 2015

Processing of Laminated Barium Titanate Structures for Stress-Sensing Applications journal, September 1995

A high-throughput infrastructure for density functional theory calculations journal, June 2011

Effect of Fe doping on the electrical properties of BaTiO 3 crystalline materials at room temperature journal, January 2020

Effect of strontium doping on structural and dielectric behaviour of barium titanate nanoceramics journal, June 2018

Structural, spectroscopic and dielectric properties of Ca-doped BaTiO3 journal, February 2019

Machine-learned impurity level prediction for semiconductors: the example of Cd-based chalcogenides journal, April 2020

Oxidation energies of transition metal oxides within the GGA + U framework journal, May 2006

Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries journal, June 2011

The influence of ionic radii on the incorporation of trivalent dopants into BaTiO3 journal, November 1988

Computer Simulation Studies of Strontium Titanate journal, February 1995

Random Forests journal, January 2001

Structural phase transition and T c distribution in Hf-doped LaMn O 3 investigated using perturbed-angular-correlation spectroscopy journal, August 1996

Effect of SrTiO3 concentration and sintering temperature on microstructure and dielectric constant of Ba1−xSrxTiO3 journal, January 2004

Mott gapping in 3 d A B O 3 perovskites without Mott-Hubbard interelectronic repulsion energy U journal, July 2019

Preparation and Properties of La and K Co-Doped BaTiO 3 Lead-Free Piezoelectric Ceramics journal, January 2012

Intrinsic magnetism in BaTiO 3 with magnetic transition element dopants (Co, Cr, Fe) synthesized by sol-precipitation method journal, April 2011

Magnetic ordering in TbMn 0.5 Cr 0.5 O 3 studied by neutron diffraction and first-principles calculations journal, July 2014

Atomistic Simulation of Dopant Incorporation in Barium Titanate journal, February 2001

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis journal, February 2013

Large electric-field-induced strain in ferroelectric crystals by point-defect-mediated reversible domain switching journal, January 2004

Comprehensive examination of dopants and defects in BaTiO 3 from first principles journal, April 2013

Effects of donor concentration on the electrical properties of Nb-doped BaTiO3 thin films journal, March 2005

Title: Machine learning substitutional defect formation energies in ABO₃ perovskites

Generalized Gradient Approximation Made Simple
journal, October 1996

Effects of moisture on (La, A)MnO ₃ (A = Ca, Sr, and Ba) solid oxide fuel cell cathodes: a first-principles and experimental study
journal, January 2016

Spectroscopic and photorefractive properties of molybdenum‐doped barium titanate
journal, September 1995

Incorporation of Yttrium in Barium Titanate Ceramics
journal, May 1999

Ca ²⁺ and Ga ³⁺ doped LaMnO ₃ perovskite as a highly efficient and stable catalyst for two-step thermochemical water splitting
journal, January 2017

Design Strategies for Efficient Nonstoichiometric Mixed Metal Oxide Electrocatalysts: Correlating Measurable Oxide Properties to Electrocatalytic Performance
journal, September 2019

Substituting Sites of Rare Earth Ions in BaTiO ₃
journal, March 1968

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

Perovskite Oxides: Preparation, Characterizations, and Applications in Heterogeneous Catalysis
journal, August 2014

Simplifying decision trees
journal, September 1987

Magnetic entropy change in polycrystalline La1−xKxMnO3 perovskites
journal, August 2007

Ageing of low field dielectric constant and losses in (Hf, Zr)-doped BaTiO ₃ ceramics
journal, June 2000

Temperature stable Ba1−xCdxTiO3 dielectrics
journal, October 2002

Influence of calcium doping on performance of LaMnO3 supercapacitors
journal, June 2018

Ensemble Machine Learning
book, January 2012

Dopants in Lanthanum Manganite: Insights from First-Principles Chemical Space Exploration
journal, September 2016

Ferroelectric Ceramics: History and Technology
journal, April 1999

Experimental study on the high performance of Zr doped LaCoO3 for solar thermochemical CO production
journal, June 2020

Theoretical Prediction of Magnetic Properties of Ba(Ti1-xMx)O3 (M=Sc,V,Cr,Mn,Fe,Co,Ni,Cu)
journal, December 2001

PTC Effect in BaTiO3 as a Function of Doping with 3d Elements
journal, October 1981

Electric field control of the LaAlO3/SrTiO3 interface ground state
journal, December 2008

Density functional theory and the band gap problem
journal, March 1985

Understanding band gaps of solids in generalized Kohn–Sham theory
journal, March 2017

Giant thermoelectric Seebeck coefficient of a two-dimensional electron gas in SrTiO3
journal, January 2007

The phase stability of BaTiO ₃ as a function of doped 3d elements: an experimental study
journal, February 1978

Theoretical Study on Interactions between Oxygen Vacancy and Doped Rare-Earth Elements in Barium Titanate
journal, September 2011

Defect Chemistry of Donor-Doped BaTiO3
journal, April 1984

Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations
journal, May 2007

The role of deep acceptor centers in the oxidation of acceptor-doped wide-band-gap perovskites ABO 3
journal, March 2017

Theoretical analysis of the structural deformation in Mn-doped BaTiO3
journal, February 2005

A Perovskite Oxide Optimized for Oxygen Evolution Catalysis from Molecular Orbital Principles
journal, October 2011

Dopant-mediated structural and magnetic properties of TbMnO ₃
journal, July 2015

Enhanced Photoelectrochemical Response of BaTiO ₃ with Fe Doping: Experiments and First-Principles Analysis
journal, November 2011

Catalytic behavior of ABO3 perovskites in the oxidative coupling of methane
journal, June 2020

Electronic structure of doped LaMnO ₃ perovskite studied by x-ray photoemission spectroscopy
journal, May 2001

Reversible Weight Change of Acceptor-Doped BaTiO3
journal, October 1981

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

Microstructural Investigations of Barium Titanate-Based Material for Base Metal Electrode Ceramic Multilayer Capacitor
journal, April 2001

Special points for Brillouin-zone integrations
journal, June 1976

Multifidelity Information Fusion with Machine Learning: A Case Study of Dopant Formation Energies in Hafnia
journal, April 2019

Accuracy of ab initio methods in predicting the crystal structures of metals: A review of 80 binary alloys
journal, September 2005

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

Structure and magnetic properties of substitution of K for La in LaMnO3 perovskite
journal, May 2007

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

Defect studies of doped and undoped barium titanate using computer simulation techniques
journal, January 1986

Influence of foreign ions on the crystal structure of BaTiO3
journal, November 2000

Cationic surface segregation in doped LaMnO3
journal, February 2015

Processing of Laminated Barium Titanate Structures for Stress-Sensing Applications
journal, September 1995

A high-throughput infrastructure for density functional theory calculations
journal, June 2011

Effect of Fe doping on the electrical properties of BaTiO ₃ crystalline materials at room temperature
journal, January 2020

Effect of strontium doping on structural and dielectric behaviour of barium titanate nanoceramics
journal, June 2018

Structural, spectroscopic and dielectric properties of Ca-doped BaTiO3
journal, February 2019

Machine-learned impurity level prediction for semiconductors: the example of Cd-based chalcogenides
journal, April 2020

Oxidation energies of transition metal oxides within the $GGA + U$ framework
journal, May 2006

Design principles for oxygen-reduction activity on perovskite oxide catalysts for fuel cells and metal–air batteries
journal, June 2011

The influence of ionic radii on the incorporation of trivalent dopants into BaTiO3
journal, November 1988

Computer Simulation Studies of Strontium Titanate
journal, February 1995

Random Forests
journal, January 2001

Structural phase transition and $T_{c}$ distribution in Hf-doped LaMn $O_{3}$ investigated using perturbed-angular-correlation spectroscopy
journal, August 1996

Effect of SrTiO3 concentration and sintering temperature on microstructure and dielectric constant of Ba1−xSrxTiO3
journal, January 2004

Mott gapping in $3 d A B O_{3}$ perovskites without Mott-Hubbard interelectronic repulsion energy U
journal, July 2019

Preparation and Properties of La and K Co-Doped BaTiO ₃ Lead-Free Piezoelectric Ceramics
journal, January 2012

Intrinsic magnetism in BaTiO ₃ with magnetic transition element dopants (Co, Cr, Fe) synthesized by sol-precipitation method
journal, April 2011

Magnetic ordering in TbMn _0.5 Cr _0.5 O ₃ studied by neutron diffraction and first-principles calculations
journal, July 2014

Atomistic Simulation of Dopant Incorporation in Barium Titanate
journal, February 2001

Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis
journal, February 2013

Large electric-field-induced strain in ferroelectric crystals by point-defect-mediated reversible domain switching
journal, January 2004

Comprehensive examination of dopants and defects in BaTiO $_{3}$ from first principles
journal, April 2013

Effects of donor concentration on the electrical properties of Nb-doped BaTiO3 thin films
journal, March 2005