Insights into Cation Ordering of Double Perovskite Oxides from Machine Learning and Causal Relations

Ghosh, Ayana; Palanichamy, Gayathri; Trujillo, Dennis P.; Shaikh, Monirul; Ghosh, Saurabh

doi:10.1021/acs.chemmater.2c00217

Title: Insights into Cation Ordering of Double Perovskite Oxides from Machine Learning and Causal Relations

Journal Article · 05 August 2022 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.2c00217 · OSTI ID:1883937

^[1]; Palanichamy, Gayathri ^[2]; Trujillo, Dennis P. ^[3]; Shaikh, Monirul ^[2];

^[2]

Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
SRM Inst. of Science and Technology, Tamil Nadu (India)
Argonne National Lab. (ANL), Lemont, IL (United States)

This work investigates origins of cation ordering in double perovskites using first-principles theory computations combined with machine learning (ML) and causal relations. We have considered various oxidation states of A, A', B, and B' from the family of transition metal ions to construct a diverse compositional space. A conventional framework employing traditional ML classification algorithms such as Random Forest (RF) coupled with appropriate features including geometry-driven and key structural modes leads to accurate prediction (~98%) of A-site cation ordering. We have evaluated the accuracy of ML models by employing analyses of decision paths, assignments of probabilistic confidence bound, and finally a direct non-Gaussian acyclic structural equation model to investigate causality. Our study suggests that structural modes are crucial for classifying layered, columnar, and rock-salt ordering. The charge difference between A and A' is the most important feature for predicting clear layered ordering, which in turn depends on the B and B' charge separation. We have also designed mathematical relationships with these features to derive energy differences to form clear layered ordering. Here, the trilinear coupling between tilt, in-phase rotation, and A-site antiferroelectric displacement in the Landau free-energy expansion becomes the necessary condition behind formation of A-site cation ordering.

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

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

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1883937

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 16 Vol. 34; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

References (76)

Turning ABO ₃ Antiferroelectrics into Ferroelectrics: Design Rules for Practical Rotation-Driven Ferroelectricity in Double Perovskites and A ₃ B ₂ O ₇ Ruddlesden-Popper Compounds Mulder, Andrew T.; Benedek, Nicole A.; Rondinelli, James M. Advanced Functional Materials https://doi.org/10.1002/adfm.201300210	journal	May 2013
Ferroelectricity: Octahedral Rotation-Induced Ferroelectricity in Cation Ordered Perovskites (Adv. Mater. 15/2012) Rondinelli, James M.; Fennie, Craig J. Advanced Materials, Vol. 24, Issue 15 https://doi.org/10.1002/adma.201290086	journal	April 2012
Machine Learning Augmented Discovery of Chalcogenide Double Perovskites for Photovoltaics L. Agiorgousis, Michael; Sun, Yi‐Yang; Choe, Duk‐Hyun Advanced Theory and Simulations, Vol. 2, Issue 5 https://doi.org/10.1002/adts.201800173	journal	March 2019
Synthesizable Double Perovskite Oxide Search via Machine Learning and High‐Throughput Computational Screening Kim, Joonchul; Kim, Eunsong; Min, Kyoungmin Advanced Theory and Simulations, Vol. 4, Issue 10 https://doi.org/10.1002/adts.202100263	journal	September 2021
A Critical Review of Machine Learning of Energy Materials Chen, Chi; Zuo, Yunxing; Ye, Weike Advanced Energy Materials, Vol. 10, Issue 8 https://doi.org/10.1002/aenm.201903242	journal	January 2020
Double Double Cation Order in the High-Pressure Perovskites MnRMnSbO ₆ Solana-Madruga, Elena; Arévalo-López, Ángel M.; Dos Santos-García, Antonio J. Angewandte Chemie International Edition, Vol. 55, Issue 32 https://doi.org/10.1002/anie.201603526	journal	June 2016
Machine learning lattice parameters of monoclinic double perovskites Zhang, Yun; Xu, Xiaojie International Journal of Quantum Chemistry, Vol. 121, Issue 5 https://doi.org/10.1002/qua.26480	journal	October 2020
Machine learning in materials science: From explainable predictions to autonomous design Pilania, Ghanshyam Computational Materials Science, Vol. 193 https://doi.org/10.1016/j.commatsci.2021.110360	journal	June 2021
Materials discovery and design using machine learning Liu, Yue; Zhao, Tianlu; Ju, Wangwei Journal of Materiomics, Vol. 3, Issue 3 https://doi.org/10.1016/j.jmat.2017.08.002	journal	September 2017
Synthesis, characterization and multiferroic properties of the doubly-ordered polar perovskite NaLnNiWO6 (Ln = Er, Tm, and Lu) N., Ravi Shankar P.; Sundaresan, A. Journal of Magnetism and Magnetic Materials, Vol. 540 https://doi.org/10.1016/j.jmmm.2021.168412	journal	December 2021
Machine Learning for Perovskites' Reap-Rest-Recovery Cycle Howard, John M.; Tennyson, Elizabeth M.; Neves, Bernardo R. A. Joule, Vol. 3, Issue 2 https://doi.org/10.1016/j.joule.2018.11.010	journal	February 2019
Polar octahedral rotations: A path to new multifunctional materials Benedek, Nicole A.; Mulder, Andrew T.; Fennie, Craig J. Journal of Solid State Chemistry, Vol. 195 https://doi.org/10.1016/j.jssc.2012.04.012	journal	November 2012
X-ray diffraction and Raman spectroscopy studies of BaSrMWO6 (MNi, Co, Mg) double perovskite oxides Ezzahi, A.; Manoun, Bouchaib; Ider, A. Journal of Molecular Structure, Vol. 985, Issue 2-3 https://doi.org/10.1016/j.molstruc.2010.11.017	journal	January 2011
Critical review of machine learning applications in perovskite solar research Yılmaz, Beyza; Yıldırım, Ramazan Nano Energy, Vol. 80 https://doi.org/10.1016/j.nanoen.2020.105546	journal	February 2021
A2B′B″O6 perovskites: A review Vasala, Sami; Karppinen, Maarit Progress in Solid State Chemistry, Vol. 43, Issue 1-2 https://doi.org/10.1016/j.progsolidstchem.2014.08.001	journal	May 2015
A-Site and B-Site Cation Ordering Induces Polar and Multiferroic Behavior in the Perovskite NaLnNiWO₆ (Ln = Y, Dy, Ho, and Yb) Shankar P. N., Ravi; Orlandi, Fabio; Manuel, Pascal Chemistry of Materials, Vol. 32, Issue 13 https://doi.org/10.1021/acs.chemmater.0c01149	journal	May 2020
A Machine Learning Approach for the Prediction of Formability and Thermodynamic Stability of Single and Double Perovskite Oxides Talapatra, Anjana; Uberuaga, Blas P.; Stanek, Christopher R. Chemistry of Materials, Vol. 33, Issue 3 https://doi.org/10.1021/acs.chemmater.0c03402	journal	January 2021
Breaking the Aristotype: Featurization of Polyhedral Distortions in Perovskite Crystals Morita, Kazuki; Davies, Daniel W.; Butler, Keith T. Chemistry of Materials, Vol. 34, Issue 2 https://doi.org/10.1021/acs.chemmater.1c02959	journal	January 2022
Factors Governing the Propagation Direction and Spin-Rotation Plane of Noncollinear Magnetic Structures: A Helix vs Cycloid in Doubly Ordered Perovskites NaYMnWO₆ and NaYNiWO₆ P. N., Ravi Shankar; Orlandi, Fabio; Manuel, Pascal Inorganic Chemistry, Vol. 60, Issue 20 https://doi.org/10.1021/acs.inorgchem.1c02501	journal	October 2021
Expanding the Doubly Cation Ordered AA′BB′O₆ Perovskite Family: Structural Complexity in NaLaInNbO₆ and NaLaInTaO₆ King, Graham; Garcia-Martin, Susana Inorganic Chemistry, Vol. 58, Issue 20 https://doi.org/10.1021/acs.inorgchem.9b02050	journal	October 2019
Learning from Correlations Based on Local Structure: Rare-Earth Nickelates Revisited Wagner, Nicholas; Puggioni, Danilo; Rondinelli, James M. Journal of Chemical Information and Modeling, Vol. 58, Issue 12 https://doi.org/10.1021/acs.jcim.8b00411	journal	August 2018
Structural, Magnetic, and Electrical Properties of Doubly Ordered Perovskites NaLnNiWO₆ (Ln = La, Pr, Nd, Sm, Eu, Gd, and Tb) P. N., Ravi Shankar; Orlandi, Fabio; Manuel, Pascal The Journal of Physical Chemistry C, Vol. 125, Issue 12 https://doi.org/10.1021/acs.jpcc.0c10340	journal	March 2021
Switchable and Nonswitchable Polarization in Doubly Ordered Perovskites NaLnCoWO ₆ (Ln = Er, Tm, Yb, and Lu) P. N., Ravi Shankar; Panda, Debendra Prasad; Sundaresan, Athinarayanan The Journal of Physical Chemistry C, Vol. 125, Issue 19 https://doi.org/10.1021/acs.jpcc.1c02316	journal	May 2021
Rationalizing Perovskite Data for Machine Learning and Materials Design Xu, Qichen; Li, Zhenzhu; Liu, Miao The Journal of Physical Chemistry Letters, Vol. 9, Issue 24 https://doi.org/10.1021/acs.jpclett.8b03232	journal	November 2018
Exploring Causal Physical Mechanisms via Non-Gaussian Linear Models and Deep Kernel Learning: Applications for Ferroelectric Domain Structures Liu, Yongtao; Ziatdinov, Maxim; Kalinin, Sergei V. ACS Nano, Vol. 16, Issue 1 https://doi.org/10.1021/acsnano.1c09059	journal	December 2021
Synthesis and Characterization of New AA ′ B WO ₆ Perovskites Exhibiting Simultaneous Ordering of A -Site and B -Site Cations King, Graham; Thimmaiah, Srinivasa; Dwivedi, Akansha Chemistry of Materials, Vol. 19, Issue 26 https://doi.org/10.1021/cm0716708	journal	December 2007
Independent Ordering of Two Interpenetrating Magnetic Sublattices in the Double Perovskite Sr ₂ CoOsO ₆ Morrow, Ryan; Mishra, Rohan; Restrepo, Oscar D. Journal of the American Chemical Society, Vol. 135, Issue 50 https://doi.org/10.1021/ja407342w	journal	December 2013
High-Temperature Ferrimagnetism Driven by Lattice Distortion in Double Perovskite Ca ₂ FeOsO ₆ Feng, Hai L.; Arai, Masao; Matsushita, Yoshitaka Journal of the American Chemical Society, Vol. 136, Issue 9 https://doi.org/10.1021/ja411713q	journal	February 2014
Improper ferroelectricity in perovskite oxide artificial superlattices Bousquet, Eric; Dawber, Matthew; Stucki, Nicolas Nature, Vol. 452, Issue 7188 https://doi.org/10.1038/nature06817	journal	April 2008
Machine learning in materials informatics: recent applications and prospects Ramprasad, Rampi; Batra, Rohit; Pilania, Ghanshyam npj Computational Materials, Vol. 3, Issue 1 https://doi.org/10.1038/s41524-017-0056-5	journal	December 2017
Benchmarking materials property prediction methods: the Matbench test set and Automatminer reference algorithm Dunn, Alexander; Wang, Qi; Ganose, Alex npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-00406-3	journal	September 2020
Machine learning for perovskite materials design and discovery Tao, Qiuling; Xu, Pengcheng; Li, Minjie npj Computational Materials, Vol. 7, Issue 1 https://doi.org/10.1038/s41524-021-00495-8	journal	January 2021
Machine learning for molecular and materials science Butler, Keith T.; Davies, Daniel W.; Cartwright, Hugh Nature, Vol. 559, Issue 7715 https://doi.org/10.1038/s41586-018-0337-2	journal	July 2018
Machine learning bandgaps of double perovskites Pilania, G.; Mannodi-Kanakkithodi, A.; Uberuaga, B. P. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep19375	journal	January 2016
On the application of the tolerance factor to inorganic and hybrid halide perovskites: a revised system Travis, W.; Glover, E. N. K.; Bronstein, H. Chemical Science, Vol. 7, Issue 7 https://doi.org/10.1039/C5SC04845A	journal	January 2016
Assessment of machine learning approaches for predicting the crystallization propensity of active pharmaceutical ingredients Ghosh, Ayana; Louis, Lydie; Arora, Kapildev K. CrystEngComm, Vol. 21, Issue 8 https://doi.org/10.1039/C8CE01589A	journal	January 2019
Aggressively optimizing validation statistics can degrade interpretability of data-driven materials models Lei, Katherine; Joress, Howie; Persson, Nils The Journal of Chemical Physics, Vol. 155, Issue 5 https://doi.org/10.1063/5.0050885	journal	August 2021
Octahedral tilting dominated phase transition in compressed double perovskite Ba ₂ SmBiO ₆ Wang, Yanju; Zhang, Lingkong; Ma, Shuailing Applied Physics Letters, Vol. 118, Issue 23 https://doi.org/10.1063/5.0054742	journal	June 2021
The geometric blueprint of perovskites Filip, Marina R.; Giustino, Feliciano Proceedings of the National Academy of Sciences, Vol. 115, Issue 21 https://doi.org/10.1073/pnas.1719179115	journal	May 2018
Double perovskites with ferromagnetism above room temperature Serrate, D.; Teresa, J. M. De; Ibarra, M. R. Journal of Physics: Condensed Matter, Vol. 19, Issue 2 https://doi.org/10.1088/0953-8984/19/2/023201	journal	December 2006
First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA + U method Anisimov, Vladimir I.; Aryasetiawan, F.; Lichtenstein, A. I. Journal of Physics: Condensed Matter, Vol. 9, Issue 4, p. 767-808 https://doi.org/10.1088/0953-8984/9/4/002	journal	January 1997
Learning physical descriptors for materials science by compressed sensing Ghiringhelli, Luca M.; Vybiral, Jan; Ahmetcik, Emre New Journal of Physics, Vol. 19, Issue 2 https://doi.org/10.1088/1367-2630/aa57bf	journal	February 2017
Double perovskites with 3d and 4d/5d transition metals: compounds with promises Saha-Dasgupta, Tanusri Materials Research Express, Vol. 7, Issue 1 https://doi.org/10.1088/2053-1591/ab6293	journal	January 2020
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Strain-tuned properties of hybrid improper ferroelectric superlattices through first-principles calculations and machine learning Shaikh, Monirul; Karmakar, Madhusudan; Ghosh, Saurabh Physical Review B, Vol. 101, Issue 5 https://doi.org/10.1103/PhysRevB.101.054101	journal	February 2020
Structure and phase transitions in A -site ordered RBaMn2O6 ( R=Pr,Nd ) perovskites with a polar ground state Blasco, J.; Subías, G.; Sanjuán, M. L. Physical Review B, Vol. 103, Issue 6 https://doi.org/10.1103/PhysRevB.103.064105	journal	February 2021
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Sr 2 Cr Os O 6 : End point of a spin-polarized metal-insulator transition by 5 d band filling Krockenberger, Y.; Mogare, K.; Reehuis, M. Physical Review B, Vol. 75, Issue 2 https://doi.org/10.1103/PhysRevB.75.020404	journal	January 2007
Raman spectroscopy of ordered double perovskite La 2 Co Mn O 6 thin films Iliev, M. N.; Abrashev, M. V.; Litvinchuk, A. P. Physical Review B, Vol. 75, Issue 10 https://doi.org/10.1103/PhysRevB.75.104118	journal	March 2007
SrTiO 3 and BaTiO 3 revisited using the projector augmented wave method: Performance of hybrid and semilocal functionals Wahl, Roman; Vogtenhuber, Doris; Kresse, Georg Physical Review B, Vol. 78, Issue 10 https://doi.org/10.1103/PhysRevB.78.104116	journal	September 2008
Theoretical prediction of multiferroicity in double perovskite Y 2 NiMnO 6 Kumar, Sanjeev; Giovannetti, Gianluca; van den Brink, Jeroen Physical Review B, Vol. 82, Issue 13 https://doi.org/10.1103/PhysRevB.82.134429	journal	October 2010
Angular dispersion of oblique phonon modes in BiFeO 3 from micro-Raman scattering Hlinka, J.; Pokorny, J.; Karimi, S. Physical Review B, Vol. 83, Issue 2 https://doi.org/10.1103/PhysRevB.83.020101	journal	January 2011
Effects of chemical pressure on the magnetic ground states of the osmate double perovskites SrCaCoOs O 6 and C a 2 CoOs O 6 Morrow, Ryan; Yan, Jiaqiang; McGuire, Michael A. Physical Review B, Vol. 92, Issue 9 https://doi.org/10.1103/PhysRevB.92.094435	journal	September 2015
Raman spectroscopy of rare-earth orthoferrites R FeO 3 ( R =La, Sm, Eu, Gd, Tb, Dy) Weber, Mads Christof; Guennou, Mael; Zhao, Hong Jian Physical Review B, Vol. 94, Issue 21 https://doi.org/10.1103/PhysRevB.94.214103	journal	December 2016
B a 2 NiOs O 6 : A Dirac-Mott insulator with ferromagnetism near 100 K Feng, Hai L.; Calder, Stuart; Ghimire, Madhav Prasad Physical Review B, Vol. 94, Issue 23 https://doi.org/10.1103/PhysRevB.94.235158	journal	December 2016
Ambient-temperature high-pressure-induced ferroelectric phase transition in CaMnTi 2 O 6 Ruiz-Fuertes, J.; Bernert, T.; Zimmer, D. Physical Review B, Vol. 96, Issue 9 https://doi.org/10.1103/PhysRevB.96.094101	journal	September 2017
Nonswitchable polarization and magnetoelectric coupling in the high-pressure synthesized doubly ordered perovskites NaYMnW O 6 and NaHoCoW O 6 De, Chandan; Sundaresan, A. Physical Review B, Vol. 97, Issue 21 https://doi.org/10.1103/PhysRevB.97.214418	journal	June 2018
Crossover in the pressure evolution of elementary distortions inRFeO3perovskites and its impact on their phase transition Vilarinho, R.; Bouvier, P.; Guennou, M. Physical Review B, Vol. 99, Issue 6 https://doi.org/10.1103/PhysRevB.99.064109	journal	February 2019
Nature of the structural symmetries associated with hybrid improper ferroelectricity in C a 3 X 2 O 7 ( X = Mn and Ti ) Liu, S.; Zhang, H.; Ghose, S. Physical Review B, Vol. 99, Issue 22 https://doi.org/10.1103/PhysRevB.99.224105	journal	June 2019
Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces Perdew, John P.; Ruzsinszky, Adrienn; Csonka, Gábor I. Physical Review Letters, Vol. 100, Issue 13 https://doi.org/10.1103/PhysRevLett.100.136406	journal	April 2008
Hybrid Improper Ferroelectricity: A Mechanism for Controllable Polarization-Magnetization Coupling Benedek, Nicole A.; Fennie, Craig J. Physical Review Letters, Vol. 106, Issue 10 https://doi.org/10.1103/PhysRevLett.106.107204	journal	March 2011
Big Data of Materials Science: Critical Role of the Descriptor Ghiringhelli, Luca M.; Vybiral, Jan; Levchenko, Sergey V. Physical Review Letters, Vol. 114, Issue 10 https://doi.org/10.1103/PhysRevLett.114.105503	journal	March 2015
Engineering an Insulating Ferroelectric Superlattice with a Tunable Band Gap from Metallic Components Ghosh, Saurabh; Borisevich, Albina Y.; Pantelides, Sokrates T. Physical Review Letters, Vol. 119, Issue 17 https://doi.org/10.1103/PhysRevLett.119.177603	journal	October 2017
Special quasirandom structures Zunger, Alex; Wei, S.-H.; Ferreira, L. G. Physical Review Letters, Vol. 65, Issue 3, p. 353-356 https://doi.org/10.1103/PhysRevLett.65.353	journal	July 1990
Predictions of new AB O 3 perovskite compounds by combining machine learning and density functional theory Balachandran, Prasanna V.; Emery, Antoine A.; Gubernatis, James E. Physical Review Materials, Vol. 2, Issue 4 https://doi.org/10.1103/PhysRevMaterials.2.043802	journal	April 2018
SISSO: A compressed-sensing method for identifying the best low-dimensional descriptor in an immensity of offered candidates Ouyang, Runhai; Curtarolo, Stefano; Ahmetcik, Emre Physical Review Materials, Vol. 2, Issue 8 https://doi.org/10.1103/PhysRevMaterials.2.083802	journal	August 2018
Machine-learning-assisted prediction of magnetic double perovskites Halder, Anita; Ghosh, Aishwaryo; Dasgupta, Tanusri Saha Physical Review Materials, Vol. 3, Issue 8 https://doi.org/10.1103/PhysRevMaterials.3.084418	journal	August 2019
Room-temperature ferrimagnetism of anti-site-disordered C a 2 MnOs O 6 Feng, Hai L.; Ghimire, Madhav Prasad; Hu, Zhiwei Physical Review Materials, Vol. 3, Issue 12 https://doi.org/10.1103/PhysRevMaterials.3.124404	journal	December 2019
Machine learning study of magnetism in uranium-based compounds Ghosh, Ayana; Ronning, Filip; Nakhmanson, Serge M. Physical Review Materials, Vol. 4, Issue 6 https://doi.org/10.1103/PhysRevMaterials.4.064414	journal	June 2020
Ferrimagnetism and spin reorientation in the high-pressure double double perovskites CaMnCrSbO6 and CaMnFeSbO6 Solana-Madruga, Elena; Kearins, Padraig S.; Alharbi, Khalid N. Physical Review Materials, Vol. 5, Issue 5 https://doi.org/10.1103/PhysRevMaterials.5.054412	journal	May 2021
PSEUDO: a program for a pseudosymmetry search Kroumova, E.; Aroyo, M. I.; Perez-Mato, J. M. Journal of Applied Crystallography, Vol. 34, Issue 6 https://doi.org/10.1107/S0021889801011852	journal	November 2001
NEUTRON: a program for computing phonon extinction rules of inelastic neutron scattering and thermal diffuse scattering experiments Kirov, Asen K.; Aroyo, Mois I.; Perez-Mato, J. Manuel Journal of Applied Crystallography, Vol. 36, Issue 4 https://doi.org/10.1107/S0021889803008690	journal	July 2003
Structure prediction of ordered and disordered multiple octahedral cation perovskites using SPuDS Lufaso, Michael W.; Barnes, Paris W.; Woodward, Patrick M. Acta Crystallographica Section B Structural Science, Vol. 62, Issue 3 https://doi.org/10.1107/S010876810600262X	journal	May 2006
Structural stability and formability of AB O ₃ -type perovskite compounds Zhang, Huan; Li, Na; Li, Keyan Acta Crystallographica Section B Structural Science, Vol. 63, Issue 6 https://doi.org/10.1107/S0108768107046174	journal	November 2007
Formability of ABX ₃ ( X = F, Cl, Br, I) halide perovskites Li, Chonghea; Lu, Xionggang; Ding, Weizhong Acta Crystallographica Section B Structural Science, Vol. 64, Issue 6 https://doi.org/10.1107/S0108768108032734	journal	November 2008

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
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density functional theory
energy
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perovskites

Title: Insights into Cation Ordering of Double Perovskite Oxides from Machine Learning and Causal Relations

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