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Doing good science is not just about producing data, it should also tell a new story.

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James M Rondinelli (Profile)

 

ResearcherID

A-2071-2009

 

ORCiD

0000-0003-0508-2175

 

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Manuscripts In Press and Submitted

Disentangling Electronic and Magnetic Order in NdNiO3 at Ultrafast Timescales, V. Stoica, D. Puggioni, J. Zhang, R. Singla, G.L.
Dakovski, G. Coslovich, M.H. Seaborg, M. Kareev, S. Middey, P. Kissin, R.D. Averitt, J. Chakhalian, H. Wen, J.M. Rondinelli,
and J.W. Freeland, Phys. Rev. X, Submitted (July, 2019).

Uniaxial strain-controlled ground states in manganite films, F. Jin, M. Gu, C. Ma, E.-J. Guo, J. Zhu, L. Qu, Z. Zhang, K. Zhang,
L. Xu, B. Chen, F. Chen, G.-Y. Gao, J. M. Rondinelli, and W. Wu, Nat. Commun. Submitted (August, 2019).

Multi-messenger nano-probes of hidden magnetism in a strained manganite, A. McLeod, J. Zhang, M. Gu, F. Jin, G. Zhang, K.
Post, X. Zhao, A. Millis, W. Wu, J.M. Rondinelli, R. Averitt, and D. Basov, Nat. Mater. (Accepted, September 2019).

Understanding Electrochemical Stabilities of Ni-Based Nanofilms from a Comparative Theory-Experiment Approach, L.-F. Huang,
H.M. Ha, K.L. Cwalina, J.R. Scully, and J.M. Rondinelli, J. Phys. Chem. C, Submitted (August, 2019).

Exploiting Colorimetry for Fidelity in Data Visualization, M.J. Waters, J.M. Walker, C.T. Nelson, D. Joester, J.M. Rondinelli, Nat.
Methods, Submitted (September, 2019).

Published Articles

2019

Synergistically Optimizing Carrier Concentration and Decreasing Sound Velocity in n-type AgInSe2 Thermoelectrics, Y. Zhu, Y. Liu, M. Wood, N.Z. Koocher, Y. Liu, L. Liu, T. Hu, J.M. Rondinelli, J. Hong, G.J. Snyder, and W. Xu, Chem. Mater., 31, 8182-8190 (2019).
DOI: 10.1021/acs.chemmater.9b03011  | BibTeX
MTD FUNDRef: NSF (DMR-1454688)

Assessing Exchange-Correlation Functional Performance in the Chalcogenide Lacunar Spinels GaM4Q8 (M = Mo, V, Nb, Ta; Q = S, Se), Y. Wang, D. Puggioni, and J.M. Rondinelli, Phys. Rev. B, 100, 115149 (2019).
DOI: 10.1103/PhysRevB.100.115149 | BibTeX
MTD FUNDRef: NSF (DMR-1729303)

Uncorrelated Bi Off-Centering and the Insulator-to-Metal Transition in Ruthenium A2Ru2O7 Pyrochlores, G. Laurita, D. Puggioni, D. Hickox-Young, J. M. Rondinelli, M. W. Gaultois, K. Page, L. K. Lamontagne and R. Seshadri, Phys. Rev. Materials, 3, 095003 (2019). DOI: 10.1103/PhysRevMaterials.3.095003 | BibTeX
MTD FUNDRef: ARO (W911NF-15-1- 0017), NSF (DMR-1454688)

Predicting the Structure Stability of Layered Heteroanionic Materials Exhibiting Anion Order, J.K. Harada, K.R. Poeppelmeier, and J.M. Rondinelli, Inorg. Chem., 58, 13229-13240 (2019).
DOI: 10.1021/acs.inorgchem.9b02077 | BibTeX
MTD FUNDRef: NSF (DMR-1454688, DMR-1720139)

Catalytic Enhancement of CO Oxidation on LaFeO3 Regulated by Ruddlesden-Popper Stacking Faults, R. Bornovski, L.-F. Huang, E.P. Komarala, J.M. Rondinelli, and B.A. Rosen, ACS Appl. Mater. Interfaces, 11, 33850-33858 (2019).
DOI: 10.1021/acsami.9b09404 | BibTeX
MTD FUNDRef: BSF

Covalency-Driven Structural Evolution in the Polar Pyrochlore Series Cd2Nb2O7−xSx, G. Laurita, D. Hickox-Young, S. Husremovic, J. Li, A.W. Sleight, R. Macaluso, J.M. Rondinelli, and M.A. Subramanian, Chem. Mater., 31, 7626-7637 (2019).
DOI: 10.1021/acs.chemmater.9b02466 | BibTeX
MTD FUNDRef: ARO (W911NF-15-1-0017), NSF (DMR-1729303)

Probing Single-Unit-Cell Resolved Electronic Structure Modulations in Oxide Superlattices with Standing-Wave Photoemission, W. Yang, R.U. Chandrasena, M. Gu, R.M.S. dos Reis, E.J. Moon, A. Arab, M.-A. Husanu, S. Nemšák, E.M. Gullikson, J. Ciston, V.N. Strocov, J.M. Rondinelli, S.J. May, and A.X. Gray, Phys. Rev. B, 100, 125119 (2019).
DOI: 10.1103/PhysRevB.100.125119 | BibTeX
MTD FUNDRef: DOE (DE-SC0012375)

Property Control from Polyhedral Connectivity in ABO3 Oxides, N. Wagner, R. Seshadri, and J.M. Rondinelli, Phys. Rev. B, 100, 064101 (2019).
DOI: 10.1103/PhysRevB.100.064101 | BibTeX
MTD FUNDRef: NSF (DMR-1729303)

Evidence for the Weakly Coupled Electron Mechanism in an Anderson-Blount Polar Metal, N.J. Laurita, A. Ron, J.-Y. Shan, D. Puggioni, N.Z. Koocher, K. Yamaura, Y. Shi, J.M. Rondinelli, and D. Hsieh, Nat. Commun., 10, 3217 (2019).
DOI: 10.1038/s41467-019-11172-2 | BibTeX
MTD FUNDRef: ARO (W911NF-15-1-0017)

Deliberate Deficiencies: Expanding Electronic Function through Non-stoichiometry, J.M. Rondinelli and S.J. May, Matter, 1, 33-35 (2019).
DOI: 10.1016/j.matt.2019.06.013 | BibTeX

High-Pressure Synthesis of the BiVO3 Perovskite, R.A. Klein, A.B. Altman, R.J. Saballos, J.P.S. Walsh, A.D. Tamerius, Y. Meng, D. Puggioni, S.D. Jacobsen, J.M. Rondinelli, and D.E. Freedman, Phys. Rev. Materials, 3, 064411 (2019).
DOI: 10.1103/PhysRevMaterials.3.064411 | BibTeX
MTD FUNDRef: ARO (W911NF-15-1-0017), NSF (DMR-1720139, DMR-1729303)

Reliable Electrochemical Phase Diagrams of Magnetic Transition Metals and Related Compounds from High-Throughput Ab Initio Calculations, L.-F. Huang and J.M. Rondinelli, npj Materials Degradation, 3, 26 (2019).
DOI: 10.1038/s41529-019-0088-z | BibTeX
MTD FUNDRef: ONR (N00014-16-1-2280)

Symbolic Regression in Materials Science, Y. Wang, N. Wagner, and J.M. Rondinelli, MRS Communications, 9, 793-805 (2019).
DOI: 10.1557/mrc.2019.85 | BibTeX
MTD FUNDRef: NSF (DMR-1729303)

Comprehensive Magnetic Phase Diagrams of the Polar Metal Ca3(Ru0.95Fe0.05)2O7, S. Lei, S. Chikara, D. Puggioni, J. Peng, M. Zhu, M.-Q. Gu, W. Zhao, Y. Wang, Y. Yuan, H. Akamatsu, M.H.W. Chan, X. Ke, Z.-Q. Mao, J.M. Rondinelli, M. Jaime, J. Singleton, F. Weickert, V.S. Zapf, and V. Gopalan, Phys. Rev. B, 99, 224411 (2019).
DOI: 10.1103/PhysRevB.99.224411 | BibTeX
MTD FUNDRef: ARO (W911NF-15-1-0017)

 

Physical Review Editors’ Suggestion
June 2019 Kaleidoscopes Feature

A-site Cation Size Effect on Oxygen Octahedral Rotations in Acentric Ruddlesden-Popper Alkali Rare-Earth Titanates, H. Akamatsu, K. Fujita, T. Kuge, A. Sen Gupta, J.M. Rondinelli, I. Tanaka, K. Tanaka, and V. Gopalan, Phys. Rev. Materials, 3, 065001 (2019).
DOI: 10.1103/PhysRevMaterials.3.065001 | BibTeX
MTD FUNDRef: NSF (DMR-1420620)

Physical Properties of Epitaxial SrMnO2.5−δFγ Oxyfluoride Films, J. Wang, Y. Shin, N. Gauquelin, Y. Yang, C. Lee, D. Jannis, J. Verbeeck, J.M. Rondinelli, and S.J. May, J. Phys.: Condens. Matter, 31, 365602 (2019).
DOI: 10.1088/1361-648X/ab2414 | BibTeX
MTD FUNDRef: NSF (DMR-1454688)

Two Closely Related Polymorphs of Ammonium Trifluorooxovanadate, A. Wustrow, J.C. Hancock, M. Holland, N. Charles, J.M. Rondinelli, and K.R. Poeppelmeier, J. Sol. State Chem., 276, 261-265 (2019).
DOI: 10.1016/j.jssc.2019.05.013 | BibTeX
MTD FUNDRef: NSF (DMR-1454688)

MnBi2: A Metastable High-Pressure Phase in the Mn–Bi System, J.P.S. Walsh, S.M. Clarke, D. Puggioni, A.D. Tamerius, Y. Meng, J.M. Rondinelli, S.D. Jacobsen, and D.E. Freedman, Chem. Mater., 31, 3083-3088 (2019).
DOI: 10.1021/acs.chemmater.9b00385 | BibTeX
MTD FUNDRef: ARO (W911NF-15-1-0017)

Ultrafast Quasiparticle Dynamics in the Correlated Semimetal Ca3Ru2O7, Y. Yuan, P. Kissin, D. Puggioni, K. Cremin, S. Lei, Y. Wang, Z.-Q. Mao, J.M. Rondinelli, R.D. Averitt, and V. Gopalan, Phys. Rev. B, 99, 155111 (2019).
DOI: 10.1103/PhysRevB.99.155111 | BibTeX
MTD FUNDRef: ARO (W911NF-15-1-0017)

Modeling Corrosion with First-Principles Electrochemical Phase Diagrams, L.-F. Huang, J.R. Scully, and J.M. Rondinelli, Ann. Rev. Mater. Res., 49, 53-77 (2019).
DOI: 10.1146/annurev-matsci-070218-010105 | BibTeX
MTD FUNDRef: ONR (N00014-16-1-2280)

Heteroanionic Materials by Design: Progress Toward Targeted Properties, J.K. Harada, N. Charles, K.R. Poeppelmeier, and J.M. Rondinelli, Adv. Mater., 31, 1805295 (2019).
DOI: 10.1002/adma.201805295 | BibTeX
MTD FUNDRef: NSF (DMR-1454688)

Atomic and Electronic Structure of Domains Walls in a Polar Metal, G. Stone, D. Puggioni, S. Lei, M. Gu, K. Wang, Y. Wang, J. Ge, X.-Z. Lu, Z.-Q. Mao, J.M. Rondinelli, and V. Gopalan, Phys. Rev. B, 99, 014105 (2019).
DOI: 10.1103/PhysRevB.99.014105 | BibTeX
MTD FUNDRef: ARO (W911NF-15-1-0017), DOE (DE-SC0012375)

Design of New Multiferroic Oxides, X.-Z. Lu and J.M. Rondinelli, in W. Andreoni, and S. Yip, Eds., Handbook of Materials Modeling: Applications: Current and Emerging Materials, pages 1-62 (Springer International Publishing, 2019).
DOI: 10.1007/978-3-319-50257-1_51-1 | BibTeX
MTD FUNDRef: NSF (DMR-1420620)

Anisotropic Magnetoresistance in Itinerant, Antiferromagnetic EuTiO3, K. Ahadi, X.-Z. Lu, S. Salmani-Rezaie, P.B. Marshall, J.M. Rondinelli, and S. Stemmer, Phys. Rev. B, 99, 041106(R) (2019).
DOI: 10.1103/PhysRevB.99.041106 | BibTeX
MTD FUNDRef: NSF (DMR-1729303)

2018

Design of a Polar Half-Metallic Ferromagnet with Accessible and Enhanced Electric Polarization, D. Puggioni, A. Stroppa, and J.M. Rondinelli, Phys. Rev. Materials, 2, 114403 (2018).
DOI: 10.1103/PhysRevMaterials.2.114403 | BibTeX
MTD FUNDRef: ARO (W911NF-15-1-0017)

Polar Metals as Electrodes to Suppress the Critical-Thickness Limit in Ferroelectric Nanocapacitors, D. Puggioni, G. Giovannetti, and J.M. Rondinelli, J. Appl. Phys., 124, 174102 (2018).
DOI: 10.1063/1.5049607 | BibTeX
MTD FUNDRef: ARO (W911NF-15-1-0017)

 

Featured Article

Hybrid Improper Ferroelectricity in (Sr,Ca)3Sn2O7 and Beyond: Universal Relationship between Ferroelectric Transition Temperature and Tolerance Factor in n = 2 Ruddlesden-Popper Phases, S. Yoshida, H. Akamatsu, R. Tsuji, O. Hernandez, H. Padmanabhan, A.S. Gupta, A.S. Gibbs, K. Mibu, S. Murai, J.M. Rondinelli, V. Gopalan, K. Tanaka, and Koji Fujita, J. Am. Chem. Soc., 140, 15690–15700 (2018).
DOI: 10.1021/jacs.8b07998 | BibTeX
MTD FUNDRef: NSF (DMR-1420620)

Structure Dependent Phase Stability and Thermal Expansion of Ruddlesden-Popper Strontium Titanates, L.F. Huang, N.Z. Koocher, M. Gu, and J.M. Rondinelli, Chem. Mater., 30, 7100-7110 (2018).
DOI: 10.1021/acs.chemmater.8b02944 | BibTeX
MTD FUNDRef: ONR (N00014-16-1-2280), DOE (DE-SC0012375), Sloan (FG-2016-6469)

Linear and Nonlinear Optical Probe of the Ferroelectric-like Phase Transition in a Polar Metal, LiOsO3, H. Padmanabhan, Y. Park, D. Puggioni, Y. Yuan, Y. Cao, L. Gasparov, Y. Shi, J. Chakhalian, J.M. Rondinelli, and V. Gopalan, Appl. Phys. Lett., 113, 122906 (2018).
DOI: 10.1063/1.5042769 | BibTeX
MTD FUNDRef: ARO (W911NF-15-1-0017)

Coupled Raman-Raman Modes in the Ionic Raman Scattering Process, M. Gu and J.M. Rondinelli, Appl. Phys. Lett., 113, 112903 (2018).
DOI: 10.1063/1.5048037 | BibTeX
MTD FUNDRef: DOE (DE-SC0012375)

 

Editors’ Pick

Discovery of Cu3Pb, A.D. Tamerius, S.M. Clarke, M. Gu, J.P.S. Walsh, M. Esters, Y. Meng, C.H. Hendon, J.M. Rondinelli, S.D. Jacobsen, and D.E. Freedman, Angew. Chem., 130, 12991-12995 (2018).
DOI: 10.1002/ange.201807934 | BibTeX
MTD FUNDRef: DOE (DE-SC0012375), Sloan (FG-2016-6469)

Learning from Correlations Based on Local Structure: Rare-Earth Nickelates Revisited, N. Wagner, D. Puggioni, and J.M. Rondinelli, J. Chem. Inf. Model, 58, 2491-2501 (2018).
DOI: 10.1021/acs.jcim.8b00411 | BibTeX
MTD FUNDRef: NSF (DMR-1729303),  ARO (W911NF-15-1-0017)

Effect of Fluoropolymer Composition on Topochemical Synthesis of SrMnO3−δFγ Oxyfluoride Films, J. Wang, Y. Shin, E. Arenholz, B.M. Lefler, J.M. Rondinelli, and S.J. May, Phys. Rev. Materials, 2, 073407 (2018).
DOI: 10.1103/PhysRevMaterials.2.073407 | BibTeX
MTD FUNDRef: NSF (DMR-1454688)

The Must-Have and Nice-to-Have Experimental and Computational Requirements for Functional Frequency Doubling Deep-UV Crystals, P.S. Halasyamani and J.M. Rondinelli, Nat. Commun., 9, 2972 (2018).
DOI: 10.1038/s41467-018-05411-1 | BibTeX
MTD FUNDRef: NSF (DMR-1454688)

Nonlinear Phononic Control and Emergent Magnetism in Mott Insulating Titanates, M. Gu and J.M. Rondinelli, Phys. Rev. B, 98, 024102 (2018).
DOI: 10.1103/PhysRevB.98.024102 | BibTeX
MTD FUNDRef: DOE (DE-SC0012375)

Inducing Spontaneous Electric Polarizations in Double Perovskite Iodide Superlattices for Ferroelectric Photovoltaic Materials, J. Young and J.M. Rondinelli, Phys. Rev. Materials, 2, 065406 (2018).
DOI: 10.1103/PhysRevMaterials.2.065406 | BibTeX
MTD FUNDRef: NSF (DMR-1420620, DMR-1454688)

Understanding Chemical Bonding in Alloys and the Representation in Atomistic Simulations, J. Liu, E. Tennessen, J.-W. Miao, Y. Huang, J.M. Rondinelli, and H. Heinz, J. Phys. Chem. C, 122, 14996-15009 (2018).
DOI: 10.1021/acs.jpcc.8b01891 | BibTeX
MTD FUNDRef: ONR (N00014-16-1-2280)

Tunable Inversion Symmetry to Control Indirect-to-Direct Band Gaps Transitions, X.-Z. Lu and J.M. Rondinelli, Phys. Rev. Materials, 2, 054409 (2018).
DOI: 10.1103/PhysRevMaterials.2.054409 | BibTeX
MTD FUNDRef: NSF (DMR-1420620)

Structural Diversity from Anion Order in Heteroanionic Materials, N. Charles, R. Saballos, and J.M. Rondinelli, Chem. Mater., 30, 3528-3537 (2018).
DOI: 10.1021/acs.chemmater.8b01336 | BibTeX
MTD FUNDRef: NSF (DMR-1454688, DMR-1720139)

Observation of Quasi-Two-Dimensional Polar Domains and Ferroelastic Switching in a Metal, Ca3Ru2O7, S. Lei, M. Gu, D. Puggioni, G. Stone, J. Peng, J. Ge, Y. Wang, B. Wang, Y. Yuan, K. Wang, Z.-Q. Mao, J.M. Rondinelli, and V. Gopalan, Nano Lett., 18, 3088-3095 (2018).
DOI: 10.1021/acs.nanolett.8b00633 | BibTeX
MTD FUNDRef: ARO (W911NF-15-1-0017)

Localized Symmetry Breaking for Tuning Thermal Expansion in ScF3 Nanoscale Frameworks, L. Hu, F. Qin, A. Sanson, L.-F. Huang, Z. Pan, Q. Li, Q. Sun, L. Wang, F. Guo, U. Aydemir, Y. Ren, C. Sun, J. Deng, G. Aquilanti, J.M. Rondinelli, J. Chen, X. Xing, J. Am. Chem. Soc., 140, 4477-4480 (2018).
DOI: 10.1021/jacs.8b00885 | BibTeX
MTD FUNDRef: ONR (N00014-16-1-2280)

Crystal Structure Stability and Electronic Properties of Layered Nickelate La4Ni3O10, D. Puggioni and J.M. Rondinelli, Phys. Rev. B, 97, 115116 (2018).
DOI: 10.1103/PhysRevB.97.115116 | BibTeX
MTD FUNDRef: NSF (DMR-1729303), ARO(W911NF-15-1-0017)

Pb2BO3I: A New Borate Iodide with the Largest SHG Response in the KBe2BO3F2, H. Yu, N. Koocher, J.M. Rondinelli, and P.S. Halasyamani, Angew. Chem., 57, 6100-6103 (2018).
DOI: 10.1002/anie.201802079 | BibTeX
MTD FUNDRef: NSF (DMR-1454688)

Expanding Frontiers in Materials Chemistry and Physics with Multiple Anions, H. Kageyama, K. Hayashi, K. Maeda, J.P. Attfield, Z. Hiroi, J.M. Rondinelli, and K.R. Poeppelmeier, Nat. Commun., 9, 772 (2018).
DOI: 10.1038/s41467-018-02838-4 | BibTeX
MTD FUNDRef: NSF (DMR-1720139)

Ferroelectric Sr3Zr2O7: Competition between Hybrid Improper Ferroelectric and Antiferroelectric Mechanisms, S. Yoshida, K. Fujita, H. Akamatsu, O. Hernandez, A. S. Gupta, F. G. Brown, H. Padmanabhan, A. S. Gibbs, T. Kuge, R. Tsuji, S. Murai, J. M. Rondinelli, V. Gopalan, K. Tanaka, Adv. Funct. Mater., 28, 1801856 (2018).
DOI: 10.1002/adfm.201801856 | BibTeX
MTD FUNDRef: NSF (DMR-1420620)

Tunable Metal-Insulator Transition, Rashba Effect and Weyl Fermions in a Relativistic Charge-Ordered Ferroelectric Oxide, J. He, D. Di Sante, R. Li, X.-Q. Chen, J.M. Rondinelli, and C. Franchini, Nat. Commun. 9, 492 (2018).
DOI: 10.1038/s41467-017-02814-4 | BibTeX
MTD FUNDRef: ARO (W911NF-15-1-0017)

 
Top 50 Read Physics Articles of 2018

Electronic Structure of Negative Charge Transfer CaFeO3 Across the Metal-Insulator Transition, P.C. Rogge, R.U. Chandrasena, A. Cammarata, R.J. Green, P. Shafer, B.M. Lefler, A. Huon, A. Arab, E. Arenholz, H.N. Lee, T.-L. Lee, S. Nem˘sák, J.M. Rondinelli, A.X. Gray, and S.J. May, Phys. Rev. Materials, 2, 015002 (2018).
DOI: 10.1103/PhysRevMaterials.2.015002 BibTeX
MTD FUNDRef: NSF (DMR-1729303)

2017

The Next‐Generation of Nonlinear Optical Materials: Rb3Ba3Li2Al4B6O20F—Synthesis, Characterization, and Crystal Growth, H. Yu, J. Young, H. Wu, W. Zhang, J.M. Rondinelli, and P.S. Halasyamani, Adv. Opt. Mater., 5, 1700840 (2017).
DOI: 10.1002/adom.201700840 BibTeX
MTD FUNDRef: NSF (DMR-1454688)

Stable MoSi2 Nanofilms with Controllable and High Metallicity, L.-F. Huang and J.M. Rondinelli, Phys. Rev. Materials, 1, 063001(R) (2017).
DOI: 10.1103/PhysRevMaterials.1.063001 BibTeX
MTD FUNDRef: ONR (N00014-16-1-2280)

Tunable Band Structures in Digital Oxides with Layered Crystal Habits, Y. Shin and J.M. Rondinelli, Phys. Rev. B, 96, 195108 (2017).
DOI: 10.1103/PhysRevB.96.195108 BibTeX
MTD FUNDRef: NSF (DMR-1729303), Sloan (FG-2016-6469)

Electrochemical Phase Diagrams of Ni from Ab-initio Simulations: Role of Exchange Interactions on Accuracy, L.-F. Huang and J.M. Rondinelli, J. Phys.: Condens. Matter, 29, 475501 (2017).
DOI: 10.1088/1361-648X/aa9140 BibTeX
MTD FUNDRef: ONR (N00014-16-1-2280)

A-Site Ordered Double Perovskite CaMnTi2O6 as a Multifunctional Piezoelectric and Ferroelectric–Photovoltaic Material, G. Gou, N. Charles, J. Shi, J.M. Rondinelli, Inorg. Chem. 56, 11854-11861 (2017).
DOI: 10.1021/acs.inorgchem.7b01854 BibTeX
MTD FUNDRef: NSF (DMR-1420620), DOE (DE-AC02-06CH11357)

Role of 2D and 3D Defects on the Reduction of LaNiO3 Nanoparticles for Catalysis, S. Singh, E. Prestat, L.-F. Huang, J.M. Rondinelli, S.J. Haigh, B.A. Rosen, Sci. Rep. 7, 10080 (2017).
DOI: 10.1038/s41598-017-10703-5 BibTeX
MTD FUNDRef: ONR (N00014-16-1-2280)

Interface-induced phenomena in magnetism, F. Hellman, A. Hoffmann, Y. Tserkovnyak, G.S.D. Beach, E.E. Fullerton, C. Leighton, A.H. Allan, D.C. Ralph, D.a. Arena, H.A. Dürr, P. Fisher, J. Grollier, J.P. Heremans, T. Jungwirth, A.V. Kimel, B. Koopmans, I.N. Krivorotov, S.J. May, A.K. Petford-Long, J.M. Rondinelli, N. Samarth, I.K. Schuller, A.N. Andrei, M.D. Stiles, O. Tchernyshyov, T. André, B.L. Zink, Rev. Mod. Phys. 89, 025006 (2017).
DOI: 10.1103/RevModPhys.89.025006 BibTeX

Improved Electrochemical Phase Diagrams from Theory and Experiment: The Ni–Water System and Its Complex Compounds, G. Giovannetti, D. Puggioni, P. Barone, S. Picozzi, J. M. Rondinelli, and M. Capone, Chem. Mater. 29, 2445-2451 (2017).
DOI: 10.1021/acs.chemmater.6b03486 | BibTeX
MTD FUNDRef: ONR (N00014-16-1-2280)

Ferroelectric oxides with strong visible-light absorption from charge ordering, J. He, C. Franchini, and J.M. Rondinelli, Chem. Mater. 29, 2445-2451 (2017).
DOI: 10.1021/acs.chemmater.6b03486 BibTeX
MTD FUNDRef:  DOE (DE-AC02-06CH11357), 3M NTFA

Learning from data to design functional materials without inversion symmetry, P.V. Balachandran, J. Young, T. Lookman, and J.M. Rondinelli, Nat. Commun. 8, 14282 (2017).
DOI: 10.1038/ncomms14282 BibTeX
MTD FUNDRef:  NSF (DMR-1420620, MRSEC and DMR-1454688), DOD-HPCMP

Polar Oxides without Inversion Symmetry through Vacancy and Chemical Order, J. Young, E.J. Moon, D. Mukherjee, G. Stone, V. Gopalan, N. Alem, S.J. May, and J.M. Rondinelli, J. Am. Chem. Soc. 139, 2833–2841 (2017).
DOI: 10.1021/jacs.6b10697 BibTeX
MTD FUNDRef:  NSF (DMR-1420620, MRSEC), DOE (DE-AC02-06CH11357), CNM-HPC (ANL)

M4Mg4(P2O7)3 (M = K, Rb): Structural Engineering of Pyro-phosphates for NLO Applications, H. Yu, J. Young, H. Wu, W. Zhang, J.M. Rondinelli, and P.S. Halasyamani, Chem. Mater. 29, 1845-1855 (2017).
DOI: 10.1021/acs.chemmater.7b00167 | BibTex
MTD FUNDRef:  NSF (DMR-1454688), 3M NTFA

Role of orbital filling on nonlinear ionic Raman scattering in perovskite titanates, M. Gu and J.M. Rondinelli, Phys. Rev. B 95, 024109 (2017).
DOI: 10.1103/PhysRevB.95.024109 BibTeX
MTD FUNDRef:  DOE (DE-SC0012375, DE-AC02-06CH11357)

Beryllium‐Free β‐Rb2Al2B2O7 as a Possible Deep‐Ultraviolet Nonlinear Optical Material Replacement for KBe2BO3F2, T.T. Tran, N.Z. Koocher, J.M. Rondinelli, and P.S. Halasyamani, Angew. Chem. Int. Ed. 56, 2969-2973 (2017).
DOI: 10.1002/anie.201612236 BibTeX
MTD FUNDRef:  NSF (DMR-1454688), DOE (DE-AC02-06CH11357), CNM-HPC (ANL)

Interplay of Cation Ordering and Ferroelectricity in Perovskite Tin Iodides: Designing a Polar Halide Perovskite for Photovoltaic Applications, G. Gou, J. Young, and J.M. Rondinelli, Inorg. Chem. 56, 26-32 (2017).
DOI: 10.1021/acs.inorgchem.6b01701 BibTeX
MTD FUNDRef:  NSF (DMR-1420620, MRSEC), DOE (DE-AC02-06CH11357), NSF-XSEDE

Room Temperature Electric‐Field Control of Magnetism in Layered Oxides with Cation Order, X.-Z. Lu and J.M. Rondinelli, Adv. Funct. Mater 27, 1604312 (2017).
DOI: 10.1002/adfm.201604312 BibTeX
MTD FUNDRef:  NSF (DMR-1420620, MRSEC), NSF-XSEDE, CNM-HPC (ANL)

Mixed-Metal Carbonate Fluorides as Deep-Ultraviolet Non-linear Optical Materials, T.T. Tran, J. Young, J.M. Rondinelli, and P.S Halasyamani, J. Am. Chem. Soc. 139, 1285-1295 (2017).
DOI: 10.1021/jacs.6b11965 BibTeX
MTD FUNDRef:  NSF (DMR-1454688), 3M NTFA, CNM-HPC (ANL)

2016

Assessing exchange-correlation functional performance for structure and property predictions of oxyfluoride compounds from first principles, N. Charles and J.M. Rondinelli, Phys. Rev. B 94, 174108 (2016).
DOI: 10.1103/PhysRevB.94.174108 BibTeX
MTD FUNDRef:  NSF (DMR-1454688), CNM-HPC (ANL)

Electronic Structure and Band Gap of Fullerenes on Tungsten Surfaces: Transition from a Semiconductor to a Metal Triggered by Annealing, E. Monazami, J.B. McClimon, J.M. Rondinelli, and P. Reinke, ACS Appl. Mater. Interfaces 8, 34854-34862 (2016).
DOI: 10.1021/acsami.6b10813 BibTeX

Magnetoelectric coupling in the type-I multiferroic ScFeO3, G. Giovannetti, D. Puggioni, P. Barone, S. Picozzi, J.M. Rondinelli, and M. Capone, Phys. Rev. B 94, 195116 (2016).
DOI: 10.1103/PhysRevB.94.195116 BibTeX
MTD FUNDRef:  ARO (W911NF-15-1-0017), DOD-HPCMP

Tunable Negative Thermal Expansion in Layered Perovskites from Quasi-Two-Dimensional Vibrations, L.-F. Huang, X.-Z. Lu, and J.M. Rondinelli, Phys. Rev. Lett. 117, 115901 (2016).
DOI: 10.1103/PhysRevLett.117.115901 BibTeX
MTD FUNDRef:  ONR (N00014-14-1-0675), NSF (DMR-1420620, MRSEC), Sloan (FG-2016-6469), DOD-HPCMP

Reconstructive Transitions from Rotations of Rigid Heteroanionic Polyhedra, M. Holland, N. Charles, J.M. Rondinelli, and K.R. Poeppelmeier, J. Am. Chem. Soc. 138, 11882-11889 (2016).
DOI: 10.1021/jacs.6b06813 BibTeX
MTD FUNDRef:  NSF (DMR-1454688), NSF-XSEDE, CNM-HPC (ANL)

Deep Ultraviolet Non-linear Optical Materials, T.T. Tran, H. Yu, J.M. Rondinelli, K.R. Poeppelmeier, and P. Shiv Halasyamani, Chem. Mater. 28, 5238-5258 (2016).
DOI: 10.1021/acs.chemmater.6b02366 BibTeX
MTD FUNDRef:  NSF (DMR-1454688)

Theory-Guided Machine Learning in Materials Science, N. Wagner and J.M. Rondinelli, Front. Mater. 3, 28 (2016).
DOI: 10.3389/fmats.2016.00028 BibTeX
MTD FUNDRef: DOE (DE-SC0012375), NSF (DMR-1454688)

Epitaxial-strain-induced polar-to-nonpolar transitions in layered oxides, X.-Z. Lu and J.M. Rondinelli, Nat. Mater. 15, 951-955 (2016).
DOI: 10.1038/nmat4664 BibTeX
MTD FUNDRef: NSF (DMR-1420620, MRSEC), NSF-XSEDE, DOD-HPCMP, CNM-HPC (ANL)

News & Views Feature: Complex oxides: Creative tension in layered crystals by V. Gopalan and R. Engel-Hebert, Nat. Mater. 15, 928-930 (2016)
Research Brief: Layered perovskites surprise scientists with disappearing polarity under strain, Am. Ceram. Soc. Bull. 95 16 (2016)

Informatics-Based Approaches for Accelerated Discovery of Functional Materials, P.V. Balachandran and J.M. Rondinelli, in S. Datta and J. Paulo Davim, Eds., Computational Approaches to Materials Design: Theoretical and Practical Aspects, pages 192-223 (IGI Global, 2016).
DOI: 10.4018/978-1-5225-0290-6.ch007 BibTeX
MTD FUNDRef: DARPA (N66001-12-4224), NSF (DMR-1454688)

Correction: Design of Noncentrosymmetric Perovskites from Centric and Acentric Basic Building Units, J. Young, P. Lalkiya, and J.M. Rondinelli, J. Mater. Chem. C, 4, 5864 (2016).
DOI: 10.1039/c6tc90107g BibTeX
MTD FUNDRef: NSF (DMR-1420620, MRSEC; DMR-1454688), ARO (W911NF-15-1-0017)

Microscopic interactions governing phase matchability in nonlinear optical materials, A. Cammarata and J.M. Rondinelli, J. Mater. Chem. C, 4, 5858-5863 (2016).
DOI: 10.1039/C6TC01633B BibTeX
MTD FUNDRef: ONR (N00014-11-1-0664), NSF-XSEDE

Electronic doping of transition metal oxide perovskites, A. Cammarata and J.M. Rondinelli, Appl. Phys. Lett., 108, 213109 (2016).
DOI: 10.1063/1.4953041 BibTeX
MTD FUNDRef: ONR (N00014-11-1-0664), NSF-XSEDE

Domain topology and domain switching kinetics in a hybrid improper ferroelectric, F.-T. Huang, F. Xue, B. Gao, L.H. Wang, X. Luo, W. Cai, X.-Z. Lu, J.M. Rondinelli, L.Q. Chen, and S.-W. Cheong, Nat. Commun. 7, 11602 (2016).
DOI: 10.1038/ncomms11602 BibTeX
MTD FUNDRef: NSF (DMR-1420620, MRSEC), NSF-XSEDE

Polar Metals by Geometric Design, T. H. Kim, D. Puggioni, Y. Yuan, L. Xie, H. Zhou, N. Campbell, P.J. Ryan, Y. Choi, J.-W. Kim, J.R. Patzner, S. Ryu, J.P. Podkaminer, J. Irwin, Y. Ma, C.J. Fennie, M.S. Rzchowski, X.Q. Pan, V. Gopalan, J.M. Rondinelli, and C.B. Eom, Nature 533, 68-72 (2016).
DOI: 10.1038/nature17628 BibTeX
MTD FUNDRef: ARO (W911NF-15-1-0017), DOE (DE-SC0012375), DOD-HPCMP, NSF-XSEDE

News & Views Feature: Materials science: Clockwork at the atomic scale by M. Ležaić, Nature 533, 38–39 (2016)

Ultrafast Band Engineering and Transient Spin Currents in Antiferromagnetic Oxides, M. Gu and J.M. Rondinelli, Sci. Rep. 6, 25121 (2016).
DOI: 10.1038/srep25121 BibTeX
MTD FUNDRef: DOE (DE-AC02-06CH11357; DE-SC0012375), CNM-HPC (ANL)

An efficient ab-initio quasiharmonic approach for the thermodynamics of solids, L.-F. Huang, X.-Z. Lu, E. Tennessen, and J.M. Rondinelli, Comput. Mater. Sci. 120, 84-93 (2016).
DOI: 10.1016/j.commatsci.2016.04.012 BibTeX
MTD FUNDRef: ONR (N00014-14-1-0675), NSF (DMR-1420620, MRSEC), DOD-HPCMP, NUIT-HPC

Editor’s Choice
Access software via the MTD Group’s GitHub Site

Ruddlesden-Popper Hybrid Lead Iodide Perovskite 2D Homologous Semiconductors, C.C. Stoumpos, D.H. Cao, D.J. Clark, J. Young, J.M. Rondinelli, J.I. Jang, J.T. Hupp, and M.G. Kanatzidis, Chem. Mater. 28, 2852-2867 (2016).
DOI: 10.1021/acs.chemmater.6b00847 BibTeX
MTD FUNDRef: NSF (DMR-1420620, MRSEC), NSF-XSEDE, NUIT-HPC

Electronic, Crystal Chemistry, and Nonlinear Optical Property Relationships in the Dugganite A3B3CD2O14 Family, H. Yu, J. Young, H. Wu, W. Zhang, J.M. Rondinelli, and P.S. Halasyamani, J. Am. Chem. Soc. 138, 4984–4989 (2016).
DOI: 10.1021/jacs.6b02203 BibTeX
MTD FUNDRef: NSF (DMR-1454688), CNM-HPC (ANL)

Interplay between electron correlations and polar displacements in metallic SrEuMo2O6, G. Giovannetti, D. Puggioni, J.M. Rondinelli, and M. Capone, Phys. Rev. B 93, 115147 (2016).
DOI: 10.1103/PhysRevB.93.115147 BibTeX
MTD FUNDRef: ARO (W911NF-15-1-0017), DOD-HPCMP, NSF-XSEDE

Oxide Interfaces: Mismatched lattices patched up, K.R. Poeppelmeier and J.M. Rondinelli, Nat. Chem. 8, 292-294 (2016).
DOI: 10.1038/nchem.2477 BibTeX

Comment on “High-pressure synthesis of orthorhombic SrIrO3 perovskite and its positive magnetoresistance” [J. Appl. Phys. 103, 103706 (2008)], D. Puggioni and J.M. Rondinelli, J. Appl. Phys. 119, 086102 (2016).
DOI: 10.1063/1.4942651 BibTeX
MTD FUNDRef: ARO (W911NF-15-1-0017), DOD-HPCMP

Octahedral Rotation Preferences in Perovskite Iodides and Bromides, J. Young and J.M. Rondinelli, J. Phys. Chem. Lett. 7, 918-922 (2016).
DOI: 10.1021/acs.jpclett.6b00094A BibTeX
MTD FUNDRef: NSF (DMR-1420620, MRSEC; DMR-1454688), CNM-HPC (ANL)

Design of Noncentrosymmetric Perovskites from Centric and Acentric Basic Building Units, J. Young, P. Lalkiya, and J.M. Rondinelli, J. Mater. Chem. C, 4, 4016-4027 (2016).
DOI: 10.1039/C5TC04239A BibTeX
MTD FUNDRef: NSF (DMR-1420620, MRSEC; DMR-1454688), ARO (W911NF-15-1-0017)

Strain-induced nonsymmorphic symmetry breaking and removal of Dirac semimetallic nodal line in an orthoperovskite iridate, J. Liu, D. Kriegner, L. Horak, D. Puggioni, C. R. Serrao, R. Chen, D. Yi, C. Frontera, V. Holy, A. Vishwanath, J. M. Rondinelli, X. Marti, and R. Ramesh, Phys. Rev. B 93, 085118 (2016).
DOI: 10.1103/PhysRevB.93.085118 BibTeX
MTD FUNDRef: ARO (W911NF-15-1-0017), DOD-HPCMP

Correlated oxides: Metals Amassing Transparency, K.R. Poeppelmeier and J.M. Rondinelli, Nat. Mater. 15, 132-134 (2016).
DOI: 10.1038/nmat4523 BibTeX

Lithium Niobate-Type Oxides as Visible Light Photovoltaic Materials, J. He, C. Franchini, and J.M. Rondinelli, Chem. Mater. 28, 25-29 (2016).
DOI: 10.1021/acs.chemmater.5b03356 BibTeX
MTD FUNDRef: DOE (DE-AC02-06CH11357)

Bidenticity Enhanced Second Harmonic Generation from Pb-Chelation in Pb3Mg3TeP2O14, H. Yu, W. Zhang, J. Young, J.M. Rondinelli, and P.S. Halasyamani, J. Am. Chem. Soc. 138, 88-91 (2016).
DOI: 10.1021/jacs.5b11712 BibTeX
MTD FUNDRef: NSF (DMR-1454688), CNM-HPC (ANL)

Symmetry-Adapted Distortion Modes as Descriptors for Materials Informatics, P.V. Balachandran, N.A. Benedek, and J.M. Rondinelli, in T. Lookman, F. Alexander, and K. Rajan, Eds., Information Science for Materials Discovery and Design, vol. 225 of the series Springer Series in Materials Science, pages 213-222 (Springer International Publishing, 2016).
DOI: 10.1007/978-3-319-23871-5_11 BibTeX
MTD FUNDRef: NSF (DMR-1454688)

2015

Accurate Electrochemical Phase Diagrams for Ti Oxides from Density Functional Calculations, L.-F. Huang and J.M. Rondinelli, Phys. Rev. B 92, 245126 (2015).
DOI: 10.1103/PhysRevB.92.245126 BibTeX
MTD FUNDRef: ONR (N00014-14-1-0675), DOD-HPCMP, NUIT-HPC

Crystal Structure and Electronic Properties of Bulk and Thin Film Brownmillerite Oxides, J. Young and J.M. Rondinelli, Phys. Rev. B 92, 174111 (2015).
DOI: 10.1103/PhysRevB.92.174111 BibTeX
MTD FUNDRef: DOE (DE-AC02-06CH11357), CNM-HPC (ANL)

Design and Synthesis of the Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material Ba3(ZnB5O10)PO4, H. Yu, W. Zhang, J. Young, J.M. Rondinelli, and P.S. Halasyamani, Adv. Mater., 27, 7380-7385 (2015).

DOI: 10.1002/adma.201503951 BibTeX

MTD FUNDRef: NSF (DMR-1454688), CNM-HPC (ANL)

 Advanced Materials Frontispiece

2015-AdvMater-Frontispiece

RbMgCO3F: A New Beryllium-Free Deep-Ultraviolet Nonlinear Optical
Material
, T.T. Tran, J. He, J.M. Rondinelli, and P.S. Halasyamani, J. Am. Chem. Soc., 137, 10504-10507 (2015).
DOI: 10.1021/jacs.5b06519 BibTeX
MTD FUNDRef: NSF (DMR-1454688), CNM-HPC (ANL)

Ferroelectricity in d0 double perovskite fluoroscandates, N. Charles and J.M. Rondinelli, Phys. Rev. B, 92, 054111 (2015).
DOI: 10.1103/PhysRevB.92.0541112 BibTeX
MTD FUNDRef: NSF (DMR-1454688), CNM-HPC (ANL)

Materials Prediction via Classification Learning, P.V. Balachandran, J. Theiler, J.M. Rondinelli, and T. Lookman, Sci. Rep., 5, 13285 (2015).
DOI: 10.1038/srep13285 BibTeX
MTD FUNDRef: NSF (DMR-1454688)

Design of a Mott Multiferroic from a Nonmagnetic Polar Metal, D. Puggioni, G. Giovannetti, M. Capone, and J.M. Rondinelli, Phys. Rev. Lett., 115, 087202 (2015).

DOI: 10.1103/PhysRevLett.115.087202 BibTeX

MTD FUNDRef: ARO (W911NF-12-1-0133, W911NF-15-1-0017), DOD-HPCMP

Materials Today Highlight: Superlattice Design Realizes Elusive Multiferroic Properties

Research Update: Towards Designed Functionalities in Oxide-based Electronic Materials, J.M. Rondinelli, K.R. Poeppelmeier, and A. Zunger, APL Mater., 3, 080702 (2015).
DOI: 10.1063/1.4928289 BibTeX
MTD FUNDRef: NSF (DMR-1454688)

Pb2Ba3(BO3)3Cl: A material with large SHG enhancement activated by Pb-chelated BO3 groups, X. Dong, Q. Jing, Y. Shi, Z. Yang, S. Pan, K.R. Poeppelmeier, J. Young, and J.M. Rondinelli, J. Am. Chem. Soc., 137, 9417-9422 (2015).
DOI: 10.1021/jacs.5b05406 BibTeX
MTD FUNDRef: NSF (DMR-1454688)

Ferroelectricity from coupled cooperative Jahn-Teller distortions and octahedral rotations in ordered Ruddlesden-Popper manganates, A. Cammarata and J.M. Rondinelli, Phys. Rev. B, 92, 014102 (2015).
DOI: 10.1103/PhysRevB.92.014102 BibTeX
MTD FUNDRef: ONR (N00014-11-1-0664), NSF-XSEDE, CNM-HPC (ANL)

Anharmonic lattice interactions in improper ferroelectrics for multiferroic design, J. Young, A. Stroppa, S. Picozzi, and J.M. Rondinelli, J. Phys.: Condens. Matter, 27, 283202 (2015).

DOI: 10.1088/0953-8984/27/28/283202 BibTeX
MTD FUNDRef: ARO (W911NF-15-1-0017), NSF (DMR-1420620, MRSEC)

Polarization Screening-Induced Magnetic Phase Gradients at Complex Oxide Interfaces, S.R. Spurgeon, P.V. Balachandran, D.M. Kepaptsoglou, A.R. Damodaran, J. Karthik, S. Nejati, L. Jones, H. Ambaye, V. Lauter, Q.M. Ramasse, K.K.S. Lau, L.W. Martin, J.M. Rondinelli, and M.L. Taheri, Nat. Commun., 6, 6735 (2015).

DOI: 10.1038/ncomms7735 BibTeX
MTD FUNDRef: DARPA (N66001-12-4224), ARO (W911NF-15-1-0017), DOD-HPCMP

Noncentrosymmetric structural transitions in ultrashort ferroelectric AGaO3/A’GaO3 superlattices, N. Song, J.M. Rondinelli, and B.G. Kim, Phys. Rev. B, 91, 134104 (2015).

DOI: 10.1103/PhysRevB.91.134104 BibTeX
MTD FUNDRef: NSF (DMR-1420620, MRSEC)

Predicting and Designing Optical Properties of Inorganic Materials, J.M. Rondinelli and E. Kioupakis, Ann. Rev. Mater. Res., 45, 491-518 (2015).

DOI: 10.1146/annurev-matsci-070214-021150 BibTeX
MTD FUNDRef: ARO (W911NF-12-1-0133), NSF (DMR-1420620, MRSEC)

Understanding ferroelectricity in layered perovskites: new ideas and insights from theory and experiments, N.A. Benedek, J.M. Rondinelli, H. Djani, Ph. Ghosez, and P. Lightfoot, Dalton Trans., 44, 10543-10558 (2015).

DOI: 10.1039/C5DT00010F BibTeX
MTD FUNDRef: NSF (DMR-1420620, MRSEC)

Dalton Transactions Cover Feature

2015-Benedek_etal-Dalton_Cover

Massive band gap variation in layered oxides through cation ordering, P.V. Balachandran and J.M. Rondinelli, Nat. Commun., 6, 6191 (2015).
DOI: 10.1038/ncomms7191 BibTeX
MTD FUNDRef: DARPA (N66001-12-4224), DOD-HPCMP, CNM-HPC (ANL)

Highlight in American Ceramic Society Bulletin: Engineering bandgaps for next-generation complex oxides
GizMag Highlight: New technique could produce the ideal light-absorbing material for solar cells

Tuning the ferroelectric polarization in AA’MnWO6 double perovskites, J. Young, A. Stroppa, S. Picozzi, and J.M. Rondinelli, Dalton Trans., 44, 10644-10653 (2015).

DOI: 10.1039/C4DT03521F BibTeX
MTD FUNDRef: NSF (DMR-1420620, MRSEC), NSF-XSEDE, CNM-HPC (ANL)

2014

Band structure and optical transitions in LaFeO3: Theory and Experiment, M.D. Scafetta, A.M. Cordi, J.M. Rondinelli, and S.J. May, J. Phys.: Condens. Matter, 26, 505502 (2014).

DOI: 10.1088/0953-8984/26/50/505502 BibTeX
MTD FUNDRef: ARO (W911NF-12-1-0133), NSF-XSEDE, DU-URCF

Microscopic Origins of Optical Second Harmonic Generation in Noncentrosymmetric-Nonpolar Materials, A. Cammarata, W. Zhang, P.S. Halasyamani, and J.M. Rondinelli, Chem. Mater., 26, 5773-5781 (2014).

DOI: 10.1021/cm502895h BibTeX
MTD FUNDRef: ONR (N00014-11-1-0664), ACS-PRF (52138-DNI10), CNM-HPC (ANL)

Colloquium: Emergent properties hidden in plane view: Strong electronic correlations at oxide interfaces,
J. Chakhalian, J.W. Freeland, A.J. Millis, C. Panagopoulos, and J.M. Rondinelli, Rev. Mod. Phys., 86,
1189-1202 (2014).

DOI: 10.1103/RevModPhys.86.1189 | BibTeX
MTD FUNDRef: ARO (W911NF-12-1-0133), ARO (W911NF-12-1-0171)

Microscopic origin of pressure-induced isosymmetric transitions in fluoromanganate cryolites, N. Charles
and J.M. Rondinelli, Phys. Rev. B, 90, 094114 (2014).

DOI: 10.1103/PhysRevB.90.094114 BibTeX
MTD FUNDRef: ACS-PRF (52138-DNI10), CNM-HPC (ANL), NSF-XSEDE

Covalent dependence of octahedral rotations in orthorhombic perovskite oxides, A. Cammarata and J.M. Rondinelli, J. Chem. Phys., 141, 114704 (2014).

DOI: 10.1063/1.4895967 BibTeX
MTD FUNDRef: ONR (N00014-11-1-0664), NSF-XSEDE

Polar cation ordering: A route to introducing >10% bond strain into layered oxide films, B.B. Nelson-Cheeseman, H. Zhou, P.V. Balachandran, G. Fabbris, J. Hoffman, D. Haskel, J.M. Rondinelli, and A. Bhattacharya, Adv. Funct. Mater., 24, 6884-6891 (2014).
DOI: 10.1002/adfm.201401077 | BibTeX
MTD FUNDRef: DARPA (N66001-12-4224), ARO (W911NF-12-1-0133), DOD-HPCMP

Inductive crystal field control in layered metal oxides with correlated electrons, P.V. Balachandran, A. Cammarata, B.B. Nelson-Cheeseman, A. Bhattacharya, and J.M. Rondinelli, APL Mater.2, 076110 (2014).
DOI: 10.1063/1.4890544 | BibTeX
MTD FUNDRef: DARPA (N66001-12-4224), ONR (N00014-11-1-0664), CNM-HPC (ANL), DOD-HPCMP

APL Materials Editor’s Pick

Linear optical and electronic properties of the polar metallic ruthenate (Sr,Ca)Ru2O6, D. Puggioni and J.M. Rondinelli, J. Phys.: Condens. Matter, 26, 265501 (2014).
DOI: 10.1088/0953-8984/26/26/265501 | BibTeX
MTD FUNDRef: ARO (W911NF-12-1-0133), DOD-HPCMP

Electronically driven structural transitions in A10(PO4)6F2 apatites (A=Ca, Sr, Pb, Cd, and Hg), P.V. Balachandran, K. Rajan, and J.M. Rondinelli, Acta Crystallographica Section B70, 612-615 (2014).
DOI: 10.1107/S2052520614003710 | BibTeX
MTD FUNDRef: DARPA (N66001-12-4224), CNM-HPC (ANL)

Improper Ferroelectricity and Piezoelectric Responses in Rhombohedral (A,A’)B2O6 Perovskite Oxides, J. Young and J.M. Rondinelli, Phys. Rev. B89, 174110  (2014).
DOI: 10.1103/PhysRevB.89.174110 | BibTeX
MTD FUNDRef: ARO (W911NF-12-1-0133), CNM-HPC (ANL), NSF-XSEDE

Role of Acentric Displacements on the Crystal Structure and Second-Harmonic Generating Properties of RbPbCO3F and CsPbCO3F, T. Tran, P.S. Halasyamani, and J.M. Rondinelli, Inorg. Chem., 53 6241-6251 (2014).
DOI: 10.1021/ic500778n | BibTeX
MTD FUNDRef: ACS-PRF (52138-DNI10), DU-URCF

Piezoelectricity Across a Strain-Induced Isosymmetric Ferri-to-Ferroelectric TransitionGaoyang Gou and J.M. Rondinelli, Adv. Mater. Interfaces.1, 1400042 (2014).
DOI: 10.1002/admi.201400042 | BibTeX
MTD FUNDRef: ARO (W911NF-12-1-0133)

Back Cover Highlight: Piezoelectricity Across a Ferri-to-Ferroelectric Transition

2014--Gou_Rondinelli--Adv_Mater__Interfaces-1400042_Backcover

Effect of interfacial octahedral behavior in ultrathin manganite films, E.J. Moon, P.V. Balachandran, B.J. Kirby, D.J. Keavney, R.J. Sichel-Tissot, C.M. Schlepütz, E. Karapetrova, X.M. Cheng, J.M. Rondinelli, and S.J. May, Nano Lett., 14, 2509-2514 (2014).
DOI: 10.1021/nl500235f | BibTeX
MTD FUNDRef: ACS-PRF (52138-DNI10), DU-URCF

Inversion symmetry breaking by oxygen octahedral rotations in the Ruddlesden-Popper NaRTiO4 family, H. Akamatsu, K. Fujita, T. Kuge, A.-S. Gupta, A. Togo, S. Lei, F. Xue, G. Stone, J.M. Rondinelli, L.-Q. Chen, I.Tanaka, V. Gopalan, and K. Tanaka, Phys. Rev. Lett., 112, 187602 (2014).
DOI: PhysRevLett.112.187602 |BibTeX
MTD FUNDRef: NSF (DMR-0820404), NSF (DMR-1210588)

Designing a robustly metallic noncenstrosymmetric ruthenate oxide with large thermopower anisotropy, D. Puggioni, and J.M. Rondinelli, Nat. Commun., 5, 3432 (2014).
DOI: 10.1038/ncomms4432 |BibTeX
MTD FUNDRef: ARO (W911NF-12-1-0133), DOD-HPCMP

Phys.org Highlight: Researchers open path to find rare, polarized metal
YouTube: Discovering Polar Oxide Conductors

Contributions of correlated acentric atomic displacements to the non-linear second harmonic generation
response, A. Cammarata, and J.M. Rondinelli, ACS Photonics, 1, 96-100 (2014).

DOI: 10.1021/ph400049h | BibTeX
MTD FUNDRef: ONR (N00014-11-1-0664), ACS-PRF (52138-DNI10), CNM-HPC (ANL)

Estimating Hybridization of Transition Metal and Oxygen States in Perovskites from O K-edge X-ray Absorption Spectroscopy response, J. Suntivich, W.T. Hong, Y.-L. Lee, J.M. Rondinelli, W. Yang, J.B. Goodenough, B. Dabrowski, J.W. Freeland, and Y. Shao-Horn, J. Phys. Chem. C, 118, 1856-1863 (2014).
DOI: 10.1021/jp410644j | BibTeX
MTD FUNDRef: ARO (W911NF-12-1-0133)

Cs3Zn6B9O21: A Chemically Benign Member of the KBBF Family without Layer Habits Exhibiting the
Largest Second Harmonic Generation Response, H.-W. Yu, H.-P. Wu, S. Pan, Z. Yang, X. Hou, X. Su, Q. Jing, K.R. Poeppelmeier, and J.M. Rondinelli, J. Am. Chem. Soc., 136, 1264-1267 (2014).
DOI: 10.1021/ja4117389 | BibTeX
MTD FUNDRef: ACS-PRF (52138-DNI10)

Thickness-Dependent Crossover from Charge- to Strain-Mediated Magnetoelectric Coupling in Ferromagnetic/Piezoelectric Oxide Heterostructures, S.R. Spurgeon, J.D. Sloppy, D.M. Kepaptsoglou, P.V. Balachandran, S. Nejati , J. Karthik, A.R. Damodaran, C.L. Johnson, H. Ambaye, R. Goyette, V. Lauter, Q.M. Ramasse, J.C. Idrobo, K.K.S. Lau, S.E. Lofland, J.M. Rondinelli, L.W. Martin, and M.L. Taheri, ACS Nano, 8, 894-903 (2014).
DOI: 10.1021/nn405636c | BibTeX
MTD FUNDRef: DARPA (N66001-12-4224), DOD-HPCMP

Crystal-chemistry guidelines for noncentrosymmetric A2BO4 Ruddlesden-Popper oxides, P.V. Balachandran, D. Puggioni, and J.M. Rondinelli, Inorg. Chem., 53, 336-348 (2014).
DOI: 10.1021/ic402283c | BibTeX
MTD FUNDRef: DARPA (N66001-12-4224), ARO (W911NF-12-1-0133), DOD-HPCMP

2013

Atomic Scale Design of Polar Perovskite Oxides without Second-Order Jahn-Teller Ions, J.A. Young, and J.M. Rondinelli, Chem. Mater., 25, 4545-4550 (2013).
DOI: 10.1021/cm402550q | BibTeX
MTD FUNDRef: ARO (W911NF-12-1-0133), CNM-HPC (ANL)

Accelerating Functional Materials Discovery: Insights from Geological Sciences, Data-driven Approaches, and Computational Advances, J.M. Rondinelli, N. Benedek, D. Freedman, A. Kavner, E. Rodriguez, E. Toberer, and L.W. Martin, Am. Ceram. Soc. Bull., 92, 14-22 (2013).
ACerS: Online Edition | BibTeX
MTD FUNDRef: NSF (DMR-1216415), NSF (DMR-1115294)

Connecting Bulk Symmetry and Orbital Polarization in Strained RNiO3 Ultra-Thin Films, I.C. Tung, P.V. Balachandran, J. Liu, B.A. Gray, E.A. Karapetrova, J.H. Lee, J. Chakhalian, M.J. Bedzyk, J.M. Rondinelli, and J.W. Freeland, Phys. Rev. B, 88, 205112 (2013).
DOI: 10.1103/PhysRevB.88.205112 | BibTeX
MTD FUNDRef: DARPA (N66001-12-4224), CNM-HPC (ANL)

Heterointerface Engineered Electronic and Magnetic Phases of NdNiO3 Thin Films, J. Liu, M. Kargarian, M. Kareev, B. Gray, P. Ryan, A. Cruz, N. Tahir, Y.-D. Chuang, J.-H. Guo, J.M. Rondinelli, J.W. Freeland, G.A. Fiete, and J. Chakhalian, Nat. Commun., 4, 2714 (2013).
DOI: 10.1038/ncomms3714 | BibTeX
MTD FUNDRef: DARPA (N66001-12-4224), CNM-HPC (ANL)

Turning ABO3 Antiferroelectrics into Ferroelectrics: Design Rules for Practical Rotation-Driven Ferroelectricity in Double Perovskites and A3B2O7 Ruddlesden-Popper Compounds, A.T. Mulder, N.A. Benedek, J.M. Rondinelli, and C.J. Fennie, Adv. Func. Mater., 23, 4810-4820 (2013).
DOI: 10.1002/adfm.201300210 | BibTeX
MTD FUNDRef: ARO (W911NF-12-1-0133)

Interplay of octahedral rotations and breathing distortions in “charge ordering” perovskite oxides, P.V. Balachandran and J.M. Rondinelli, Phys. Rev. B, 88, 054101 (2013).
DOI: 10.1103/PhysRevB.88.054101 | BibTeX
MTD FUNDRef: DARPA (N66001-12-4224), ONR (N00014-11-1-0664)

Octahedral engineering of orbital polarizations in charge transfer oxides, A. Cammarata and J.M. Rondinelli, Phys. Rev. B, 87, 155135 (2013).
DOI: 10.1103/PhysRevB.87.155135 | BibTeX
MTD FUNDRef: ONR (N00014-11-1-0664), NSF-XSEDE

Normal Mode Determination of Perovskite Crystal Structures with Octahedral Rotations: Theory and
Applications, M.A. Islam, J.M. Rondinelli, and J.E. Spanier, J. Phys.: Condens. Matter, 25, 175902 (2013).
DOI: 10.1088/0953-8984/25/17/175902 | BibTeX
MTD FUNDRef: ONR (N00014-11-1-0664), ARO (W911NF-12-1-0171)

Correlation effects and spin-orbit interactions in two-dimensional hexagonal 5d transition metal carbides, Tan+1Cn (n = 1; 2; 3), N.J. Lane, M.W. Barsoum, and J.M. Rondinelli, EPL (Europhysics Letters), 101, 57004 (2013).
DOI: 10.1209/0295-5075/101/57004 | BibTeX
MTD FUNDRef: ARO (W911NF-12-1-0171), CNM-HPC (ANL)

Interplay of octahedral tilts and polar order in BiFeO3 films, Y-M. Kim, A. Kumar, A. Hatt, A. Morozovska, A. Tselev, M. Biegalski, I. Ivanov, E. Eliseev, S.J. Pennycook, J.M. Rondinelli, S.V. Kalinin, and A.Y. Borisevich, Adv. Mater., 25, 2497-2504 (2013).

DOI: 10.1002/adma.201204584 | BibTeX
MTD FUNDRef: ONR (N00014-11-1-0664)

Designing a Deep Ultraviolet Nonlinear Optical Material with Large SHG Response, H. Wu, H. Yu, Z. Yang, X. Hou, S. Pan, K.R. Poeppelmeier, and J.M. Rondinelli, J. Am. Chem. Soc., 135, 4215-4218 (2013).
DOI: 10.1021/ja400500m | BibTeX
MTD FUNDRef: ACS-PRF (52138-DNI10)

2012

Spin-assisted Covalent Bond Mechanism in “Charge Ordering” Perovskite Oxides, A. Cammarata and J.M.
Rondinelli, Phys. Rev. B, 86, 195144 (2012).
DOI: 10.1103/PhysRevB.86.195144 | BibTeX
MTD FUNDRef: ONR (N00014-11-1-0664), NSF-XSEDE, CNM-HPC (ANL)

Oxide interfaces: Instrumental insights, J.M. Rondinelli and S.J. May, Nat. Mater., 11, 883-834 (2012).

DOI: 10.1038/nmat3425 | BibTeX

Strain-controlled band engineering and self-doping in ultrathin LaNiO3 films, E.J. Moon, J.M. Rondinelli, N. Prasai, B.A. Gray, M. Kareev, J. Chakhalian, and J.L. Cohn, Phys. Rev. B, 85, 121106(R) (2012).
DOI: 10.1103/PhysRevB.85.121106 | BibTeX
MTD FUNDRef: ONR (N00014-11-1-0664)

Octahedral rotation-induced ferroelectricity in cation ordered perovskites, J.M. Rondinelli and C.J. Fennie, Adv. Mater., 24, 1961-1968 (2012).
DOI: 10.1002/adma.201104674 | BibTeX
MTD FUNDRef: DOE (DE-AC02-06CH11357), NSF (DMR-0843934)

Advance Materials Inside Cover Feature: Ferroelectric oxides do the twist

2012--Rondinelli_Fennie--Adv_Mater-24-1961_Cover_HighRes

Control of octahedral connectivity in perovskite oxide heterostructures: An emerging route to multifunctional materials discovery, J.M. Rondinelli, S.J. May, and J.W. Freeland, MRS Bulletin, 37, 261-270 (2012).
DOI: 10.1557/mrs.2012.49 | BibTeX
MTD FUNDRef: ONR (N00014-11-1-0664)

Whither the oxide interface, J. Chakhalian, A.J. Millis and J.M. Rondinelli, Nat. Mater., 11, 92-94 (2012).
DOI: 10.1038/nmat3225 | BibTeX

Science Daily Highlight: Crystallizing the Future of Oxide Materials

2011

First-principles study of misfit strain-stabilized ferroelectric SnTiO3, W.D. Parker, J.M. Rondinelli, and S.M. Nakhmanson, Phys. Rev. B, 84, 245126 (2011).
DOI: 10.1103/PhysRevB.84.245126 | BibTeX
MTD FUNDRef: DOE (DE-AC02-06CH11357)

Lattice normal modes and electronic properties of the correlated metal LaNiO3, G. Gou, I. Grinberg, A.M. Rappe, and J.M. Rondinelli, Phys. Rev. B, 84, 144101 (2011).
DOI: 10.1103/PhysRevB.84.144101 | BibTeX
MTD FUNDRef: ONR (N00014-11-1-0664), NSF (DMR-0843934)

Asymmetric orbital–lattice interactions in ultrathin correlated oxide films, J. Chakhalian, J.M. Rondinelli, Jian Liu, B. Gray, M. Kareev, E.J. Moon, N. Prasai, J.L. Cohn, M. Varela, I.C. Tung, M.J. Bedzyk, S.G. Altendorf, F. Strigari, B. Dabrowski, L.H. Tjeng, P.J. Ryan, and J.W. Freeland, Phys. Rev. Lett., 107, 116805 (2011). DOI: 10.1103/PhysRevLett.107.116805 | BibTeX

Structure and properties of functional oxide thin films: Insights from electronic-structure calculations, J.M. Rondinelli and N.A. Spaldin, Adv. Mater., 23, 3363-3381 (2011).
DOI: 10.1002/adma.201101152 | BibTeX

Large isosymmetric reorientation of oxygen octahedra rotation axes in epitaxially strained perovskites, J.M. Rondinelli and S. Coh, Phys. Rev. Lett., 106, 235502 (2011).
DOI: 10.1103/PhysRevLett.106.235502 | BibTeX
MTD FUNDRef: DOE (DE-AC02-06CH11357)

K3B6O10Cl: A New Structure Analogous to Perovskite with a Large SHG Response and Deep UV Absorption Edge, H. Wu, S. Pan, K.R. Poeppelmeier, H. Li, D. Jia, Z. Chen, X. Fan, Y. Yang, J.M. Rondinelli, and H. Luo, J. Am. Chem. Soc., 133, 7786-7790 (2011).
DOI: 10.1021/ja111083x | BibTeX
MTD FUNDRef: DOE (DE-AC02-06CH11357)

Prior to 2010

Substrate coherency-driven octahedral rotations in perovskite oxide films, J.M. Rondinelli and N.A. Spaldin, Phys. Rev. B, 82, 113402 (2010).
DOI: 10.1103/PhysRevB.82.113402 | BibTeX
MTD FUNDRef: DOE (DE-AC02-06CH11357)

Quantifying octahedral rotations in strained perovskite oxide films, S.J. May, J.-W. Kim, J.M. Rondinelli, E. Karapetrova, N.A. Spaldin, A. Bhattacharya, and P.J. Ryan, Phys. Rev. B, 82, 014110 (2010).
DOI: 10.1103/PhysRevB.82.014110 | BibTeX

Electron-lattice instabilities suppress cuprate-like electronic structures in SrFeO3/SrTiO3 superlattices, J.M. Rondinelli and N.A. Spaldin, Phys. Rev. B, 81, 085109 (2010).
DOI: 10.1103/PhysRevB.81.085109 | BibTeX

Non-d0 Mn-driven ferroelectricity in antiferromagnetic BaMnO3, J.M. Rondinelli, A.S. Eidelson, and N.A. Spaldin, Phys. Rev. B, 79, 205119 (2009).
DOI: 10.1103/PhysRevB.79.205119 | BibTeX

Structural effects on the spin-state transition in epitaxially strained LaCoO3 films, J.M. Rondinelli and N.A. Spaldin, Phys. Rev. B, 79, 054409 (2009).
DOI: 10.1103/PhysRevB.79.054409 | BibTeX

Electronic properties of bulk and thin film SrRuO3: Search for the metal-insulator transition,
J.M. Rondinelli, N.M. Caffrey, S. Sanvito, and N.A. Spaldin, Phys. Rev. B, 78, 155107 (2008).
DOI: 10.1103/PhysRevB.78.155107 | BibTeX

Carrier-mediated magnetoelectricity in complex oxide heterostructures, J.M. Rondinelli, M. Stengel, and N.A. Spaldin, Nature Nanotech., 3, 46-50 (2008).
DOI: 10.1038/nnano.2007.412 | BibTeX 

News & Views Feature: Thin films: Theory leads the way to new devices
Editorial Feature: Computing Power

Surface Reconstruction with a Fractional Hole: (√5×√5)R26.6o LaAlO3 (001), C.H. Lanier, J.M.
Rondinelli, B. Deng, R. Kilaas, K.R. Poeppelmeier, and L.D. Marks, Phys. Rev. Lett., 98, 086102 (2007).
DOI: 10.1103/PhysRevLett.98.086102 | BibTeX

Enhanced structure relaxations for first-principles codes: an approximate Hessian approach, J.M. Rondinelli, B. Deng and L.D. Marks, Comp. Mater. Sci., 40, 3 345-353 (2007).
DOI: 10.1016/j.commatsci.2007.01.004 | BibTeX

Charge Defects Glowing in the Dark, B. Deng, L.D. Marks and J.M. Rondinelli, Ultramicroscopy, 107, 374-381 (2007).
DOI: 10.1016/j.ultramic.2006.10.001 | BibTeX

Three Dimensionally Ordered Macroporous Li4Ti5O12: Effect of Wall Structure on Electrochemical Properties, E.M. Sorensen, S.J. Barry, H. Jung, J.M. Rondinelli, J.T. Vaughey, and K.R. Poeppelmeier, Chem. Mater., 18, 482-489 (2006).
DOI: 10.1021/cm052203y | BibTeX

Spectral Manipulation in Fabry-Pérot Lasers: Perturbative Inverse Scattering Approach, S. O’Brien, A.
Amann, J.M. Rondinelli, R. Fehse, S. Osborne, and E.P. O’Reilly, J. Opt. Soc. Am., B23, 1046-1056 (2006).
DOI: 10.1364/JOSAB.23.001046 | BibTeX

Reviews, Chapters, and Commentaries

{

Deliberate Deficiencies: Expanding Electronic Function through Non-stoichiometry, J.M. Rondinelli and S.J. May, Matter, 1, 33-35 (2019).

{

Symbolic Regression in Materials Science, Y. Wang, N. Wagner, and J.M. Rondinelli, MRS Communications, 9, 793-805 (2019).

{

Design of New Multiferroic Oxides, X.-Z. Lu and J.M. Rondinelli, in W. Andreoni, and S. Yip, Eds., Handbook of Materials Modeling: Applications: Current and Emerging Materials, pages 1-62 (Springer International Publishing, 2019).

{

The Must-Have and Nice-to-Have Experimental and Computational Requirements for Functional Frequency Doubling Deep-UV Crystals, P.S. Halasyamani and J.M. Rondinelli, Nat. Commun., 9, 2972 (2018).

{

Expanding Frontiers in Materials Chemistry and Physics with Multiple Anions, H. Kageyama, K. Hayashi, K. Maeda, J.P. Attfield, Z. Hiroi, J.M. Rondinelli, and K.R. Poeppelmeier, Nat. Commun., 9, 772 (2018).

{

Interface-induced phenomena in magnetism, F. Hellman, A. Hoffmann, Y. Tserkovnyak, G.S.D. Beach, E.E. Fullerton, C. Leighton, A.H. Allan, D.C. Ralph, D.a. Arena, H.A. Dürr, P. Fisher, J. Grollier, J.P. Heremans, T. Jungwirth, A.V. Kimel, B. Koopmans, I.N. Krivorotov, S.J. May, A.K. Petford-Long, J.M. Rondinelli, N. Samarth, I.K. Schuller, A.N. Andrei, M.D. Stiles, O. Tchernyshyov, T. André, B.L. Zink, Rev. Mod. Phys. 89, 025006 (2017).

{

Deep Ultraviolet Non-linear Optical Materials, T.T. Tran, H. Yu, J.M. Rondinelli, K.R. Poeppelmeier, and P. Shiv Halasyamani, Chem. Mater. 28 5238-5258 (2016).

{

Theory-Guided Machine Learning in Materials Science, N. Wagner and J.M. Rondinelli, Front. Mater., 3, 28 (2016).

{

Informatics-Based Approaches for Accelerated Discovery of Functional Materials, P.V. Balachandran and J.M. Rondinelli, in S. Datta and J. Paulo Davim, Eds., Computational Approaches to Materials Design: Theoretical and Practical Aspects, pages 192-223 (IGI Global, 2016).

{

Oxide Interfaces: Mismatched Lattices Patched Up, K.R. Poeppelmeier and J.M. Rondinelli, Nat. Chem., 8, 292-294 (2016).

{

Metals Amassing Transparency, K.R. Poeppelmeier and J.M. Rondinelli, Nat. Mater. 15, 132-134 (2016).

{

Symmetry-Adapted Distortion Modes as Descriptors for Materials Informatics, P.V. Balachandran, N.A. Benedek, and J.M. Rondinelli, in T. Lookman, F. Alexander, and K. Rajan, Eds., Information Science for Materials Discovery and Design, vol. 225 of the series Springer Series in Materials Science, pages 213-222 (Springer International Publishing, 2016).

{

Towards Designed Functionalities in Oxide-based Electronic Materials, J.M. Rondinelli, K.R. Poeppelmeier, and A. Zunger, APL Mater., 3, 080702 (2015).

{

Anharmonic lattice interactions in improper ferroelectrics for multiferroic design, J. Young, A. Stroppa, S. Picozzi, and J.M. Rondinelli, J. Phys.: Condens. Matter, 27, 283202 (2015).

{

Predicting and Designing Optical Properties of Inorganic Materials, J.M. Rondinelli and E. Kioupakis, Ann. Rev. Mater. Res., 45, 491-518 (2015).

{

Understanding ferroelectricity in layered perovskites: new ideas and insights from theory and experiments, N.A. Benedek, J.M. Rondinelli, H. Djani, Ph. Ghosez, and P. Lightfoot, Dalton Trans., 44, 10543-10558 (2015).

{

Colloquium: Emergent properties hidden in plane view: Strong electronic correlations at oxide interfaces, J. Chakhalian, J.W. Freeland, A.J. Millis, C. Panagopoulos, and J.M. Rondinelli, Rev. Mod. Phys., 86, 1189-1202 (2014).

{

Accelerating Functional Materials Discovery: Insights from Geological Sciences, Data-driven Approaches, and Computational Advances, J.M. Rondinelli, N. Benedek, D. Freedman, A. Kavner, E. Rodriguez, E. Toberer, and L.W. Martin, Am. Ceram. Soc. Bull., 92, 14-22 (2013).

{

Oxide interfaces: Instrumental insights, J.M. Rondinelli and S.J. May, Nat. Mater., 11, 883-834 (2012).

{

Control of octahedral connectivity in perovskite oxide heterostructures: An emerging route to multifunctional materials discovery, J.M. Rondinelli, S.J. May, and J.W. Freeland, MRS Bulletin, 37, 261-270 (2012).

{

Whither the oxide interface, J. Chakhalian, A.J. Millis and J.M. Rondinelli, Nat. Mater., 11, 92-94 (2012).

{

Structure and properties of functional oxide thin films: Insights from electronic-structure calculations, J.M. Rondinelli and N.A. Spaldin, Adv. Mater., 23, 3363-3381 (2011).