Nicole Benedek Publications

Hybrid improper ferroelectricity: A theoretical, computational and synthetic perspective

N. A. Benedek and M. A. Hayward, Annual Review of Materials Research, 52 331 (2022).

A strategy to identify materials exhibiting a large nonlinear phononics response: tuning the ultrafast structural response of LaAlO₃ with pressure

J. Z. Kaaret, G. Khalsa and N. A. Benedek, Journal of Physics: Condensed Matter, 34 035402 (2022).

The influence of the 6s² configuration of Bi³⁺ on the structures of A′BiNb₂O₇ (A′ = Rb, Na, Li) layered perovskite oxides

S. Mallick, G. Khalsa, J. Z. Kaaret, W. Zhang, M. Batuk, A. S. Gibbs, J. Hadermann, P. S. Halasyamani, N. A. Benedek and M. A. Hayward, Dalton Transactions, 50 15359 (2021).

Understanding mechanisms of thermal expansion in complex oxide thin-films from first principles: role of high-order phonon-strain anharmonicity

E. T. Ritz and N. A. Benedek, Journal of Applied Physics, 130 205106 (2021).

Spin-phonon interaction in yttrium-iron garnet

K. S. Olsson, J. Choe, M. Rodriguez-Vega, G. Khalsa, N. A. Benedek, B. Fang, J. Zhou, G. A. Fiete, and X. Li, Physical Review B, 104 L020401 (2021).

Ultrafast control of material optical properties via the infrared resonant Raman effect

G. Khalsa, N. A. Benedek and J. Moses, Physical Review X, 11 021067 (2021).

Strain game revisited for complex oxide thin films: Substrate-film thermal expansion mismatch in PbTiO₃

E. T. Ritz and N. A. Benedek, Physical Review Materials, 4 084110 (2020).

Polar Structures of KNdNb₂O₇ and KNdTa₂O₇

S. Mallick, A. S. Gibbs, W. Zhang, P. S. Halasyamani, N. A. Benedek and M. A. Hayward, Chemistry of Materials, 32 7965 (2020).

Complex Structural Phase Transitions of the Hybrid Improper Polar Dion–Jacobson Oxides RbNdM₂O₇ and CsNdM₂O₇ (M = Nb, Ta)

T. Zhu, A. S. Gibbs, N. A. Benedek and M. A. Hayward, Chemistry of Materials, 32 4340 (2020).

Thermal expansion in insulating solids from first principles

E. T. Ritz, S. J. Li and N. A. Benedek, Journal of Applied Physics, 126 171102 (2019). Editor's Pick.

Interplay between phonons and anisotropic elasticity drives negative thermal expansion in PbTiO₃

E. T. Ritz and N. A. Benedek, Physical Review Letters, 121 255901 (2018).

Cation exchange as a mechanism to engineer polarity in layered perovskites

T. Zhu, G. Khalsa, D. M. Havas, A. S. Gibbs, W. Zhang, P. S. Halasyamani, N. A. Benedek and M. A. Hayward, Chemistry of Materials, 30 8915 (2018).

Ultrafast optically induced ferromagnetic/anti-ferromagnetic phase transition in GdTiO₃ from first principles

G. Khalsa and N. A. Benedek, npj Quantum Materials, 3 15 (2018).

Theory and neutrons combine to reveal a family of layered perovskites without inversion symmetry

T. Zhu, T. Cohen, A. S. Gibbs, W. Zhang, P. Halasyamani, M. A. Hayward, and N. A. Benedek, Chemistry of Materials, 89 9489 (2017).

La₂SrCr₂O₇: Controlling the tilting distortions of n = 2 Ruddlesden-Popper phases through A-site cation order

R. Zhang, B. M. Abbett, G. Read, F. Lang, T. Lancaster, T. T. Tran, P. S. Halasyamani, S. J. Blundell, N. A. Benedek and M. A. Hayward, Inorganic Chemistry, 55 8951 (2016).

'Ferroelectric' metals reexamined: Fundamental mechanisms and design considerations for new materials

N. A. Benedek and T. Birol, Journal of Materials Chemistry C, 4 4000. Featured in the 2016 Emerging Investigators issue.

Emergent non-centrosymmetry and piezoelectricity driven by oxygen octahedral rotations in n = 2 Dion-Jacobson phase layer perovskites

M. E. Strayer, A. Sen Gupta, H. Akamatsu, S. Lei, N. A. Benedek, V. Gopalan and T. E. Mallouk, Advanced Functional Materials 26 1930

Interplay of octahedral rotations and lone pair ferroelectricity in CsPbF₃

E. H. Smith, N. A. Benedek and C. J. Fennie, Inorganic Chemistry, 54 8536

Enhancement of ionic transport in complex oxides through soft lattice modes and epitaxial strain

X. Li and N. A. Benedek, Chemistry of Materials, 27 2647

Understanding ferroelectricity in layered perovskites: New ideas and insights from theory and experiments

N. A. Benedek, J. M. Rondinelli, H. Djani, P. Ghosez and P. Lightfoot, Dalton Transactions, 44 10543. Invited Perspective article.

Origin of ferroelectricity in a family of polar oxides: The Dion-Jacobson phases

N. A. Benedek, Inorganic Chemistry, 53 3769

Viewpoint: Polarization that holds steady

N. A. Benedek and M. Stengel, Physics, 7 32.This was an invited commentary on a recent advance in the physics of ferrroelectrics.

Accelerating functional materials discovery

J. M. Rondinelli, N. A. Benedek, D. E. Freedman, A. Kavner, E. E. Rodriguez, E. S. Toberer and L. W. Martin, American Ceramic Society Bulletin, 92 14

Exploiting dimensionality and defect mitigation to create tunable microwave dielectrics

C.-H. Lee, N. D. Orloff, T. Birol, Y. Zhu, V. Goian, E. Rocas, R. Haislmaier, E. Vlahos, J. A. Mundy, L. F. Kourkoutis, Y. Nie, M. D. Biegalski, J. Zhang, M. Bernhagen, N. A. Benedek, Y. Kim, J. D. Brock, R. Uecker, X. X. Xi, V. Gopalan, D. Nuzhnyy, S. Kamba, D. A. Muller, I. Takeuchi, J. C. Booth, C. J. Fennie and D. G. Schlom, Nature, 502 532

Crystal-chemical guide for understanding redox energy variations of M²⁺/³⁺ couples in polyanion cathodes for Lithium-ion batteries

A. Gutierrez, N. A. Benedek and A. Manthiram, Chemistry of Materials 25 4010

Mechanical control of electroresistive switching

Y. Kim, S. J. Kelly, A. Morozovska, E. K. Rahani, E. Strelcov, E. Eliseev, S. Jesse, M. D. Biegalski, N. Balke, N. A. Benedek, D. Strukov, J. Aarts, I. Hwang, S. Oh, J.-S. Choi, T. Choi, B.-H. Park, V. B. Shenoy, P. Maksymovych and S. V. Kalinin, Nano Letters, 13 4068

Why are there so few perovskite ferroelectrics?

N. A. Benedek and C. J. Fennie, Journal of Physical Chemistry C, 117 13339. Invited Feature article.

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, Advanced Functional Materials, 23 4810

The magnetoelectric effect in transition metal oxides: Insights and the rational design of new materials from first principles

T. Birol*, N.A. Benedek*, H. Das, A. Wysocki, A. T. Mulder, B. M. Abbett, E. H. Smith, S. Ghosh and C. J. Fennie, Current Opinion in Solid State and Materials Science, 16 227. * Equal contribution.

Functional octahedral rotations: a path to new multifunctional materials

N. A. Benedek, A. T. Mulder and C. J. Fennie, Journal of Solid State Chemistry, 195 11

Grain boundary stoichiometry and interactions with defects in SrTiO₃

B. P. Uberuaga, S. Choudhury, X.-M. Bai and N. A. Benedek, Scripta Materialia, 66 105

Interface control of emergent ferroic order in Ruddlesden-Popper Sr_n+1Ti_nO_3n+1

T. Birol, N. A. Benedek and C. J. Fennie, Physical Review Letters, 107 257602. Selected as an Editor's Suggestion.

Hybrid improper ferroelectricity: A mechanism for controllable polarization-magnetization coupling

N. A. Benedek and C. J. Fennie, Physical Review Letters, 106 107204. Featured as a Viewpoint in Physics.

Atomic scale characterization of the SrTiO₃ Σ3(112)[-110] grain boundary

K. J. Dudeck, N. A. Benedek, M. W. Finnis and D. J. H. Cockayne, Physical Review B, 81 134109

A genetic algorithm for predicting the structures of interfaces in multicomponent systems

A. L. S. Chua, N. A. Benedek, L. Chen, M. W. Finnis and A. P. Sutton, Nature Materials, 9 418-422

The structure of grain boundaries in Strontium Titanate: Theory, simulation and electron microscopy

S. von Alfthan, N. A. Benedek, L. Chen, A. L. S. Chua, D. J. H. Cockayne, et al., Annual Review of Materials Research, 40 557-599. Invited review.

Interatomic potentials for Strontium Titanate: An assessment of their transferability and comparison with Density Functional Theory

N. A. Benedek, A. L. S. Chua, C. Elsässer, A. P. Sutton and M. W. Finnis, Physical Review B, 78 064110

First Principles Investigation of Polarisation at Interfaces in Multilayered Strontium Titanate

N. A. Benedek, C. Elsässer and M. W. Finnis, Journal of Physics: Conference Series, 94 012005

Density Functional Theory study of hydrogen bonding in ionic molecular materials

N. A. Benedek, K. Latham, I. K. Snook and I. Yarovsky, Journal of Physical Chemistry B, 110 19605

Quantum Monte Carlo calculations of the dissociation energy of the water dimer

N. A. Benedek, I. K. Snook, M. D. Towler and R. J. Needs, Journal of Chemical Physics, 125 104302

Application of numerical basis sets to hydrogen bonded systems: A Density Functional Theory study

N. A. Benedek, I. K. Snook, K. Latham and I. Yarovsky, Journal of Chemical Physics, 122 144102

Quantum Monte Carlo study of water molecule: A preliminary investigation

N. A. Benedek, I. Yarovsky, K. Latham and I. K. Snook, Australian Journal of Chemistry, 57 1229-1232

Hydrogen bonding in mixed ligand copper organophosphonates

N. A. Benedek, M. J. S. Spencer, K. Latham and I. Yarovsky Chemical Physics Letters, 378 400-405

Publications