703 citations · 5.9k across the 55 of their papers we have counts for
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Domain walls in -structured NaNbO
Jack G. Nedell, Craig J. Fennie
In this work, we undertake a systematic first-principles study of structural domain walls in the low-temperature rhombohedral phase of perovskite oxide NaNbO. Employing a…
Strain-Induced Relaxor Multiferroicity at Room Temperature in Hexaferrite BaFe12O19 Thin Films
Yilin Evan Li, Harikrishnan KP, Sankalpa Hazra +19
Multiferroic materials that combine magnetic and electric order at room temperature are rare. Here, we demonstrate strain-induced room-temperature polar order in the ferrimagnetic…
Improper Ferroelectricity at the Monolayer Limit
Yilin Evan Li, Harikrishnan KP, Haidong Lu +20
Ultrathin ferroelectric films with out-of-plane polarization and high Curie temperatures are key to miniaturizing electronic devices. Most ferroelectrics employed in devices are pr…
Optimizing accuracy and efficacy in data-driven materials discovery for the solar production of hydrogen
Yihuang Xiong, Quinn T. Campbell, Julian Fanghanel +25
The production of hydrogen fuels, via water splitting, is of practical relevance for meeting global energy needs and mitigating the environmental consequences of fossil-fuel-based…
Direct Visualization of Trimerized States in 1T'-TaTe
Ismail El Baggari, Nikhil Sivadas, Gregory M. Stiehl +4
Transition-metal dichalcogenides containing tellurium anions show remarkable charge-lattice modulated structures and prominent interlayer character. Using cryogenic scanning transm…
Infrared nano-spectroscopy of ferroelastic domain walls in hybrid improper ferroelectric CaTiO
K. A. Smith, E. A. Nowadnick, S. Fan +14
Ferroic materials are well known to exhibit heterogeneity in the form of domain walls. Understanding the properties of these boundaries is crucial for controlling functionality wit…
Stacking-Dependent Magnetism in Bilayer CrI
Nikhil Sivadas, Satoshi Okamoto, Xiaodong Xu +2
We report the connection between the stacking order and magnetic properties of bilayer CrI using first-principles calculations. We show that the stacking order defines the magn…
Domains and ferroelectric switching pathways in CaTiO from first principles
Elizabeth A. Nowadnick, Craig J. Fennie
Hybrid improper ferroelectricity, where an electrical polarization can be induced via a trilinear coupling to two non-polar structural distortions of different symmetry, has recent…
Hierarchical spin-orbital polarisation of a giant Rashba system
L. Bawden, J. M. Riley, C. H. Kim +15
The Rashba effect is one of the most striking manifestations of spin-orbit coupling in solids, and provides a cornerstone for the burgeoning field of semiconductor spintronics. It…
Linear magnetoelectricity at room temperature in perovskite superlattices by design
Saurabh Ghosh, Hena Das, Craig J. Fennie
Discovering materials that display a linear magnetoelectric effect at room temperature is challenge. Such materials could facilitate novel devices based on the electric-field contr…
Structural control of magnetic anisotropy in a strain driven multiferroic EuTiO3 thin film
X. Ke, T. Birol, R. Misra +5
Octahedral distortion plays a key role in engineering the physical properties of heterostructures composed of perovskite oxides. We observe a strong in-plane uniaxial magnetic anis…
Why Are There So Few Perovskite Ferroelectrics?
Nicole A. Benedek, Craig J. Fennie
We use a combination of symmetry arguments and first-principles calculations to explore the connection between structural distortions and ferroelectricity in the perovskite family…
Origin of giant spin-lattice coupling and the suppression of ferroelectricity in EuTiO3 from first principles
Turan Birol, Craig J. Fennie
We elucidate the microscopic mechanism that causes a suppression of ferroelectricity and an enhancement of octahedral rotations in EuTiO3 from first principles. We find that the hy…
Topological Surface States and Superconductivity in [Tl](TlSn)Te Perovskites
K. E. Arpino, D. C. Wallace, Y. F. Nie +9
Materials with strong spin-orbit coupling have attracted attention following the prediction and subsequent discovery of strong two- and three-dimensional topological insulators in…
Bulk magnetoelectricity in the hexagonal manganites and ferrites
Hena Das, Aleksander L. Wysocki, Yanan Geng +2
Improper ferroelectricity (trimerization) in the hexagonal manganites RMnO leads to a network of coupled structural and magnetic vortices that induce domain wall magnetoelectri…
Electrical properties of improper ferroelectrics from first principles
Massimiliano Stengel, Craig J. Fennie, Philippe Ghosez
We study the interplay of structural and polar distortions in hexagonal YMnO3 and short-period PbTiO3/SrTiO3 superlattices by means of first-principles calculations at constrained…
The Magnetoelectric Effect in Transition Metal Oxides: Insights and the Rational Design of New Materials from First Principles
Turan Birol, Nicole A. Benedek, Hena Das +6
The search for materials displaying a large magnetoelectric effect has occupied researchers for many decades. The rewards could include not only advanced electronics technologies,…
Reversible Control of Magnetic Interactions by Electric Field in a Single Phase Material
P. J. Ryan, J. -W. Kim, T. Birol +9
Intrinsic magnetoelectric coupling describes the interaction between magnetic and electric polarization through an inherent microscopic mechanism in a single phase material. This p…
Turning ABO antiferroelectrics into ferroelectrics: Design rules for practical rotation-driven ferroelectricity in double perovskites and ABO Ruddlesden-Popper compounds
Andrew T. Mulder, Nicole A. Benedek, James M. Rondinelli +1
Ferroic transition metal oxides, which exhibit spontaneous elastic, electrical, magnetic or toroidal order, exhibit functional properties that find use in ultrastable solid-state m…
Magnetodielectric coupling and phonon properties of compressively strained EuTiO3 thin films deposited on LSAT
S. Kamba, V. Goian, M. Orlita +13
Compressively strained epitaxial (001) EuTiO3 thin films of tetragonal symmetry have been deposited on (001) (LaAlO3)_0.29-(SrAl_{1/2}Ta_{1/2}O3)_0.71 (LSAT) substrates by reactive…
Interface control of emergent ferroic order in Ruddlesden-Popper SrTiO
Turan Birol, Nicole A. Benedek, Craig J. Fennie
We have discovered from first-principles an unusual polar state in the low n SrTiO Ruddlesden-Popper (RP) layered perovskites in which ferroelectricity is near…
Band Gap and Edge Engineering via Ferroic Distortion and Anisotropic Strain: The Case of SrTiO
Robert F. Berger, Craig J. Fennie, Jeffrey B. Neaton
The effects of ferroic distortion and biaxial strain on the band gap and band edges of SrTiO (STO) are calculated using density functional theory and many-body perturbation t…
Polar octahedral rotations: a path to new multifunctional materials
Nicole A. Benedek, Andrew T. Mulder, Craig J. Fennie
Perovskite ABO oxides display an amazing variety of phenomena that can be altered by subtle changes in the chemistry and internal structure, making them a favorite class of mat…
Octahedral rotation-induced ferroelectricity in cation ordered perovskites
James M. Rondinelli, Craig J. Fennie
Increasing demands for electric field-tunable electric, magnetic, and orbital (EMO) materials has renewed interests in ferroelectricity and its coupling to EMO properties in comple…