Publications

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

Manuscripts In Press and Submitted

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Published Articles

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Reviews, Chapters, and Commentaries

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ResearcherID

A-2071-2009

 

ORCiD

0000-0003-0508-2175

 

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BibTeX Database

BIB file for \LaTeX

Manuscripts In Press and Submitted

Improved Electrochemical Phase Diagrams from Theory and Experiment: The Ni-Water System and its Complex Compounds, L.-F. Huang, M.J. Hutchinson, R.J. Santucci Jr., J.R. Scully, and J.M. Rondinelli, (December, 2016).

Polar metals as electrodes to suppress the critical-thickness limit in ferroelectric nanocapacitors, D. Puggioni, G. Giovannetti, and J.M. Rondinelli, Submitted (October, 2016).

Interface-Induced Phenomena in Magnetism, F. Hellman, A. Hoffmann, Y. Tserkovnyak, G. Beach, E. Fullerton, C. Leighton, A. MacDonald, D. Ralph, D. Arena, H. Durr, P. Fischer, J. Grollier, J. Heremans, T. Jungwirth, A. Kimmel, B. Kooplans, I. Krivorotov, S.J. May, A. Petford-Long, J.M. Rondinelli, N. Samarth, I. Schuller, A. Slavin, M. Stiles, O. Tchernyshyov, A. Thiaville, B. Zink, Submitted (July, 2016).
ArXiv: 1607.00439

Surface Oxidation Controlled by Buried Metal-Oxide Interfaces, X.-Xiang Yu, L.-F. Huang, J.M. Rondinelli, and L.D. Marks, Submitted (April, 2016).

Published Articles

2017

Ferroelectric oxides with strong visible-light absorption from charge ordering, J. He, C. Franchini, and J.M. Rondinelli, Chem. Mater. X, ASAP (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. X, ASAP (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
MTD FUNDRef:  None

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, 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

{

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).

{

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).

{

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).