Nicholas C. Bristowe
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View article: Improper-proper ferroelectric competition as a mechanism for multistate polarisation and ferrielectric-like behaviour
Improper-proper ferroelectric competition as a mechanism for multistate polarisation and ferrielectric-like behaviour Open
In this paper, we re-explore a simple textbook Landau model describing improper ferroelectricity and show that in the limit where both proper and improper instabilities exist and compete, improper ferroelectrics can display switching betwe…
View article: Dielectric softening in the halide double perovskites <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>A</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>Au</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>X</mml:mi><mml:mn>6</mml:mn></mml:msub></mml:mrow></mml:math> (<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>A</mml:mi><mml:mo>=</mml:mo></mml:mrow></mml:math> Cs, Rb; <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>X</mml:mi><mml:mo>=</mml:mo></mml:mrow></mml:math> Cl, Br, I) via a strain-mediated pseudotriggered mechanism
Dielectric softening in the halide double perovskites ( Cs, Rb; Cl, Br, I) via a strain-mediated pseudotriggered mechanism Open
Halide perovskites have emerged as promising candidates for next-generation photovoltaic applications, attracting significant attention in recent years. Through first-principles calculations combined with group-theoretical analyses, we inv…
View article: Potential Multiaxial Molecular Ferroelectricity through Chiral Cation Replacement
Potential Multiaxial Molecular Ferroelectricity through Chiral Cation Replacement Open
Molecular ferroelectrics are an important class of materials offering chemical versatility, low toxicity, and tunable functional properties. A major design challenge lies in achieving multiaxial properties akin to inorganic perovskite ferr…
View article: Pressure-induced orbital reordering in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Na</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi>CuF</mml:mi><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>
Pressure-induced orbital reordering in Open
The high-pressure behavior of Na2CuF4 is explored by powder neutron diffraction and density functional theory (DFT) calculations. A first-order phase transition is observed to take place between 2.4 and 2.9 GPa, involving a reorientation o…
View article: Pressure-induced enhancement of polar distortions in a metal and implications for the Rashba spin splitting
Pressure-induced enhancement of polar distortions in a metal and implications for the Rashba spin splitting Open
Polar metals are an intriguing class of materials that feature a polar crystal structure while also exhibiting metallic conductivity. The unique properties of polar metals challenge expectations, making way for the exploration of exotic ph…
View article: Prediction of Room Temperature Electric Field Reversal of Magnetization in the Family of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>A</mml:mi></mml:mrow><mml:mrow><mml:mn>4</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi>B</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>9</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> Layered Oxides
Prediction of Room Temperature Electric Field Reversal of Magnetization in the Family of Layered Oxides Open
The promise of a strong magnetoelectric coupling in a multiferroic material is not only of fundamental interest, but also forms the basis of next generation memory devices where the direction of magnetization can be reversed by an external…
View article: Goldstone-mediated polar instability in hexagonal barium titanate
Goldstone-mediated polar instability in hexagonal barium titanate Open
We discover a rare structural manifestation of the Goldstone paradigm in a hexagonal polytype of the archetypal ferroelectric BaTiO3. First-principles calculations confirm the Goldstone character of the order parameter, and high-resolution…
View article: Pressure induced enhancement of polar distortions in a metal, and implications on the Rashba spin-splitting
Pressure induced enhancement of polar distortions in a metal, and implications on the Rashba spin-splitting Open
Polar metals are an intriguing class of materials in which electric polarisation and metallicity can coexist within a single phase. The unique properties of polar metals challenge expectations, making way for the exploration of exotic phen…
View article: Universal Polar Instability in Highly Orthorhombic Perovskites
Universal Polar Instability in Highly Orthorhombic Perovskites Open
The design of novel multiferroic ABO3 perovskites is complicated by the presence of necessary magnetic cations and ubiquitous antiferrodistortive modes, both of which suppress polar distortions. Using first-principles simulation…
View article: Pseudo-proper two-dimensional electron gas formation
Pseudo-proper two-dimensional electron gas formation Open
In spite of the interest in the two-dimensional electron gases (2DEGs) experimentally found at surfaces and interfaces, important uncertainties remain about the observed insulator–metal transitions (IMTs). Here we show how an explicit pseu…
View article: Large dynamic scissoring mode displacements coupled to band gap opening in the cubic phase of the methylammonium lead halide perovskites
Large dynamic scissoring mode displacements coupled to band gap opening in the cubic phase of the methylammonium lead halide perovskites Open
Hybrid perovskites are a rapidly growing research area, having reached photovoltaic power conversion efficiencies of over 25%. There is a increasing consensus that the structures of these materials, and hence their electronic structures, c…
View article: Universal Polar Instability In Highly Orthorhombic Perovskites
Universal Polar Instability In Highly Orthorhombic Perovskites Open
The design of novel multiferroic ABO$_3$ perovskites is complicated by the presence of necessary magnetic cations and ubiquitous antiferrodistortive modes, both of which suppress polar distortions. Using first-principles simulations, we ob…
View article: The Interplay of Electronic Configuration and Anion Ordering on the Magnetic Behavior of Hydroxyfluoride Diaspores
The Interplay of Electronic Configuration and Anion Ordering on the Magnetic Behavior of Hydroxyfluoride Diaspores Open
We report a new nickel hydroxyfluoride diaspore Ni(OH)F prepared using hydrothermal synthesis from NiCl2·6H2O and NaF. Magnetic characterization reveals that, contrary to other reported transition-metal hydroxyfluorid…
View article: Structural origins of dielectric anomalies in the filled tetragonal tungsten bronze Sr2NaNb5O15
Structural origins of dielectric anomalies in the filled tetragonal tungsten bronze Sr2NaNb5O15 Open
The tetragonal tungsten bronze, Sr 2 NaNb 5 O 15 , shows promise for application in high-temperature high-efficiency capacitors vital for the sustainable energy revolution. Previously, the structural complexity of this and related material…
View article: Prediction of Room Temperature Electric Field Reversal of Magnetization in the Family of $A_4B_3\rm{O}_9$ Layered Oxides
Prediction of Room Temperature Electric Field Reversal of Magnetization in the Family of $A_4B_3\rm{O}_9$ Layered Oxides Open
The promise of a strong magnetoelectric coupling in a multiferroic material is not only of fundamental interest, but also forms the basis of next generation memory devices where the direction of magnetization can be reversed by an external…
View article: Pressure-dependent phase transitions in hybrid improper ferroelectric Ruddlesden-Popper oxides
Pressure-dependent phase transitions in hybrid improper ferroelectric Ruddlesden-Popper oxides Open
The temperature-dependent phase transitions in Ruddlesden-Popper oxides with perovskite bilayers have been under increased scrutiny in recent years due to the so-called hybrid improper ferroelectricity that some chemical compositions exhib…
View article: Structural origins of dielectric anomalies in the filled tetragonal tungsten bronze, Sr2NaNb5O15
Structural origins of dielectric anomalies in the filled tetragonal tungsten bronze, Sr2NaNb5O15 Open
The tetragonal tungsten bronze, Sr2NaNb5O15, shows promise for application in high-temperature high-efficiency capacitors vital for the sustainable energy revolution. Previously, the structural complexity o…
View article: Pseudo-proper two-dimensional electron gas formation
Pseudo-proper two-dimensional electron gas formation Open
In spite of the interest in the two-dimensional electron gases (2DEGs) experimentally found at surfaces and interfaces, important uncertainties remain about the observed insulator--metal transitions (IMTs). Here we show how an explicit imp…
View article: Symmetry-informed design of magnetoelectric coupling in the manganite perovskite CeBaMn <sub>2</sub> O <sub>6</sub>
Symmetry-informed design of magnetoelectric coupling in the manganite perovskite CeBaMn <sub>2</sub> O <sub>6</sub> Open
Designing a new magnetoelectric multiferroic perovskite through an innovative symmetry-informed design approach.
View article: <b>Structural origins of dielectric anomalies in the filled tetragonal tungsten bronze </b><b>Sr</b><sub><strong>2</strong></sub><b>NaNb</b><sub><strong>5</strong></sub><b>O</b><sub><strong>15</strong></sub><b> - Data Upload</b>
<b>Structural origins of dielectric anomalies in the filled tetragonal tungsten bronze </b><b>Sr</b><sub><strong>2</strong></sub><b>NaNb</b><sub><strong>5</strong></sub><b>O</b><sub><strong>15</strong></sub><b> - Data Upload</b> Open
PXRD data collected at Taiwan Photon Source (TPS) and Diamond Light Source (DLS) relating to the refinements discussed in the npj Communications Materials manuscript, Structural origins of dielectric anomalies in the filled tetragonal tung…
View article: First-principles investigation of the magnetoelectric properties of Ba<sub>7</sub>Mn<sub>4</sub>O<sub>15</sub>
First-principles investigation of the magnetoelectric properties of Ba<sub>7</sub>Mn<sub>4</sub>O<sub>15</sub> Open
Type-II multiferroics, in which the magnetic order breaks inversion symmetry, are appealing for both fundamental and applied research due their intrinsic coupling between magnetic and electrical orders. Using first-principles calculations …
View article: The origin of strain-induced stabilisation of superconductivity in the lanthanum cuprates
The origin of strain-induced stabilisation of superconductivity in the lanthanum cuprates Open
Suppression of superconductivity in favour of a striped phase, and its coincidence with a structural transition from a low-temperature orthorhombic (LTO) to a low-temperature tetragonal (LTT) phase, is a ubiquitous feature of hole-doped la…
View article: Quantum ESPRESSO input and xml files for uniaxial strain
Quantum ESPRESSO input and xml files for uniaxial strain Open
These folders contain the input files for, and the xml files output by, the PWscf executable (v.6.8) of Quantum ESPRESSO used to perform the uniaxial strain calculations on La2MgO4 and La2CuO4.
View article: Coupling between tilts and charge carriers at polar-nonpolar perovskite interfaces
Coupling between tilts and charge carriers at polar-nonpolar perovskite interfaces Open
The phenomenological theory for the polar instability giving rise to a two-dimensional electron gas at perovskite interfaces is hereby extended to include the coupling to perovskite tilts. A Landau theory for homogeneous tilts is first exp…
View article: Structural origins of the low-temperature orthorhombic to low-temperature tetragonal phase transition in high-<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>T</mml:mi><mml:mi>c</mml:mi></mml:msub></mml:math> cuprates
Structural origins of the low-temperature orthorhombic to low-temperature tetragonal phase transition in high- cuprates Open
We undertake a detailed high-resolution diffraction study of a plain band insulator, La2MgO4, which may be viewed as a structural surrogate system of the undoped end-member of the high-Tc superconductor family La2−x−yA2+ x R3+ y CuO4 (A = …
View article: Coupling between tilts and charge carriers at polar-nonpolar perovskite interfaces
Coupling between tilts and charge carriers at polar-nonpolar perovskite interfaces Open
The phenomenological theory for the polar instability giving rise to a two-dimensional electron gas at perovskite interfaces is hereby extended to include the coupling to perovskite tilts. A Landau theory for homogeneous tilts is first exp…
View article: CCDC 1959032: Experimental Crystal Structure Determination
CCDC 1959032: Experimental Crystal Structure Determination Open
An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available …
View article: Quantum Spin‐1/2 Dimers in a Low‐Dimensional Tetrabromocuprate Magnet
Quantum Spin‐1/2 Dimers in a Low‐Dimensional Tetrabromocuprate Magnet Open
This work describes a homometallic spin‐ tetrabromocuprate adopting a bilayer structure. Magnetic‐susceptibility measurements show a broad maximum centred near 70 K, with fits to this data using a Heisenberg model consistent with strong an…
View article: Pressure-Dependent Phase Transitions in Hybrid Improper Ferroelectric Ruddlesden-Popper Oxides
Pressure-Dependent Phase Transitions in Hybrid Improper Ferroelectric Ruddlesden-Popper Oxides Open
The temperature-dependent phase transitions in Ruddlesden-Popper oxides with perovskite bilayers have been under increased scrutiny in recent years due to the so-called hybrid improper ferroelectricity that some chemical compositions exhib…
View article: Soft-mode anisotropy in the negative thermal expansion material <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mrow><mml:mi>ReO</mml:mi></mml:mrow><mml:mn>3</mml:mn></mml:msub></mml:math>
Soft-mode anisotropy in the negative thermal expansion material Open
We use a symmetry-motivated approach to analyze neutron pair distribution function data to investigate the character of the soft phonon modes in negative thermal expansion (NTE) material ${\mathrm{ReO}}_{3}$. This analysis shows that its l…