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Pressure-induced orbital reordering in Na2CuF4 (2025)
Journal Article
Hiley, C. I., Crawford, C. A., Bull, C. L., Funnell, N. P., Dey, U., Bristowe, N. C., Walton, R. I., & Senn, M. S. (in press). Pressure-induced orbital reordering in Na2CuF4. Physical Review B,

The high-pressure behaviour 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 2.4–2.9 GPa, involving a reorientation of the Jahn-Tel... Read More about Pressure-induced orbital reordering in Na2CuF4.

Pressure-induced enhancement of polar distortions in a metal and implications for the Rashba spin splitting (2025)
Journal Article
Ladbrook, E., Dey, U., Bristowe, N. C., Perry, R. S., Daisenberger, D., Warren, M. R., & Senn, M. S. (2025). Pressure-induced enhancement of polar distortions in a metal and implications for the Rashba spin splitting. Physical Review B, 111(20), Article 205110. https://doi.org/10.1103/physrevb.111.205110

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 phenomena suc... Read More about Pressure-induced enhancement of polar distortions in a metal and implications for the Rashba spin splitting.

Prediction of Room-Temperature Electric Field Reversal of Magnetization in the Family of A4B3O9 Layered Oxides (2025)
Journal Article
Dey, U., McCabe, E. E., Íñiguez-González, J., & Bristowe, N. C. (2025). Prediction of Room-Temperature Electric Field Reversal of Magnetization in the Family of A4B3O9 Layered Oxides. Physical Review Letters, 134(13), Article 136801. https://doi.org/10.1103/PhysRevLett.134.136801

The promise of a strong magnetoelectric (ME) coupling in a multiferroic (MF) 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... Read More about Prediction of Room-Temperature Electric Field Reversal of Magnetization in the Family of A4B3O9 Layered Oxides.

Universal Polar Instability in Highly Orthorhombic Perovskites (2024)
Journal Article
Scott, C., & Bristowe, N. (2024). Universal Polar Instability in Highly Orthorhombic Perovskites. Journal of the American Chemical Society, 146(43), 29735-29741. https://doi.org/10.1021/jacs.4c11163

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 simulations, we observe that the... Read More about Universal Polar Instability in Highly Orthorhombic Perovskites.

Pseudo-proper two-dimensional electron gas formation (2024)
Journal Article
Bennett, D., Aguado-Puente, P., Artacho, E., & Bristowe, N. C. (2024). Pseudo-proper two-dimensional electron gas formation. New Journal of Physics, 26(10), Article 102001. https://doi.org/10.1088/1367-2630/ad8180

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 pseudo-proper c... Read More about Pseudo-proper two-dimensional electron gas formation.

Symmetry-informed design of magnetoelectric coupling in the manganite perovskite CeBaMn2O6 (2024)
Journal Article
Simpson, S., Scott, C. A. M., Pomiro, F., Tidey, J. P., Dey, U., Orlandi, F., Manuel, P., Lees, M. R., Hong, Z.-M., Chen, W.-T., Bristowe, N. C., & Senn, M. S. (2024). Symmetry-informed design of magnetoelectric coupling in the manganite perovskite CeBaMn2O6. Journal of Materials Chemistry C Materials for optical and electronic devices, 12(37), 15058-15069. https://doi.org/10.1039/d4tc02743d

Magnetoelectric multiferroics hold great promise for the development of new sustainable memory devices. However, practical applications of many existing multiferroic materials are infeasible due to the weak nature of the coupling between the magnetic... Read More about Symmetry-informed design of magnetoelectric coupling in the manganite perovskite CeBaMn2O6.

Large dynamic scissoring mode displacements coupled to band gap opening in the cubic phase of the methylammonium lead halide perovskites. (2024)
Journal Article
Bird, T. A., Chen, J., Songvilay, M., Stock, C., Wharmby, M. T., Bristowe, N. C., & Senn, M. S. (2024). Large dynamic scissoring mode displacements coupled to band gap opening in the cubic phase of the methylammonium lead halide perovskites. Journal of Physics: Condensed Matter, 36(41), Article 415402. https://doi.org/10.1088/1361-648X/ad5b44

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, can not be... Read More about Large dynamic scissoring mode displacements coupled to band gap opening in the cubic phase of the methylammonium lead halide perovskites..

The Interplay of Electronic Configuration and Anion Ordering on the Magnetic Behavior of Hydroxyfluoride Diaspores (2024)
Journal Article
Crawford, C., Hiley, C., Scott, C., Ritter, C., Lees, M., Bristowe, N., …Senn, M. (2024). The Interplay of Electronic Configuration and Anion Ordering on the Magnetic Behavior of Hydroxyfluoride Diaspores. Inorganic Chemistry, 63(20), 9184-9194. https://doi.org/10.1021/acs.inorgchem.4c00679

We report a new nickel hydroxyfluoride diaspore Ni(OH)F prepared using hydrothermal synthesis from NiCl ·6H O and NaF. Magnetic characterization reveals that, contrary to other reported transition-metal hydroxyfluoride diaspores, Ni(OH)F displays wea... Read More about The Interplay of Electronic Configuration and Anion Ordering on the Magnetic Behavior of Hydroxyfluoride Diaspores.

Structural origins of dielectric anomalies in the filled tetragonal tungsten bronze Sr 2 NaNb 5 O 15 (2024)
Journal Article
Tidey, J., Dey, U., Sanchez, A., Chen, W., Chen, B., Chuang, Y., …Senn, M. (2024). Structural origins of dielectric anomalies in the filled tetragonal tungsten bronze Sr 2 NaNb 5 O 15. Communications Materials, 5(1), Article 71. https://doi.org/10.1038/s43246-024-00508-1

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 of this and related materials has obscured th... Read More about Structural origins of dielectric anomalies in the filled tetragonal tungsten bronze Sr 2 NaNb 5 O 15.

Pressure-dependent phase transitions in hybrid improper ferroelectric Ruddlesden-Popper oxides (2024)
Journal Article
Clarke, G., Daisenberger, D., Luo, X., Cheong, S. W., Bristowe, N. C., & Senn, M. S. (2024). Pressure-dependent phase transitions in hybrid improper ferroelectric Ruddlesden-Popper oxides. Physical Review B, 109(9), Article 094107. https://doi.org/10.1103/physrevb.109.094107

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 exhibit. However... Read More about Pressure-dependent phase transitions in hybrid improper ferroelectric Ruddlesden-Popper oxides.

First-principles investigation of the magnetoelectric properties of Ba 7 Mn 4 O 15 (2023)
Journal Article
Dey, U., Senn, M. S., & Bristowe, N. (2024). First-principles investigation of the magnetoelectric properties of Ba 7 Mn 4 O 15. Journal of Physics: Condensed Matter, 36(9), Article 095701. https://doi.org/10.1088/1361-648x/ad0d27

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 we study th... Read More about First-principles investigation of the magnetoelectric properties of Ba 7 Mn 4 O 15.

Coupling between tilts and charge carriers at polar-nonpolar perovskite interfaces (2022)
Journal Article
Bennett, D., Aguado-Puente, P., Artacho, E., & Bristowe, N. C. (2022). Coupling between tilts and charge carriers at polar-nonpolar perovskite interfaces. Physical Review B, 106, Article 094106. https://doi.org/10.1103/PhysRevB.106.094106

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 explored, sett... Read More about Coupling between tilts and charge carriers at polar-nonpolar perovskite interfaces.

Structural origins of the infamous "Low Temperature Orthorhombic" to "Low Temperature Tetragonal" phase transition in high-Tc cuprates (2022)
Journal Article
Tidey, J. P., Keegan, C., Bristowe, N. C., Mostofi, A. A., Hong, Z.-M., Chen, B.-H., Chuang, Y.-C., Chen, W.-T., & Senn, M. S. (2022). Structural origins of the infamous "Low Temperature Orthorhombic" to "Low Temperature Tetragonal" phase transition in high-Tc cuprates. Physical Review B, 106(8), Article 085112. https://doi.org/10.1103/physrevb.106.085112

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+xR3+yCuO 4 (A=Ba,Sr;R=rare ear... Read More about Structural origins of the infamous "Low Temperature Orthorhombic" to "Low Temperature Tetragonal" phase transition in high-Tc cuprates.

Quantum Spin 1/2 Dimers in a Low Dimensional Tetrabromocuprate Magnet (2022)
Journal Article
Sampson, G., Bristowe, N. C., Carr, S. T., Saib, A., Stenning, G. B., Clark, E. R., & Saines, P. J. (2022). Quantum Spin 1/2 Dimers in a Low Dimensional Tetrabromocuprate Magnet. Chemistry - A European Journal, 28(32), Article e202200855. https://doi.org/10.1002/chem.202200855

This work describes a homometallic spin-urn:x-wiley:09476539:media:chem202200855:chem202200855-math-0001 tetrabromocuprate adopting a bilayer structure. Magnetic-susceptibility measurements show a broad maximum centred near 70 K, with fits to this da... Read More about Quantum Spin 1/2 Dimers in a Low Dimensional Tetrabromocuprate Magnet.

Soft-mode anisotropy in the negative thermal expansion material ReO3 (2021)
Journal Article
Bird, T., Wilkinson, M., Keen, D., Smith, R., Bristowe, N., Dove, M., Phillips, A., & Senn, M. (2021). Soft-mode anisotropy in the negative thermal expansion material ReO3. Physical Review B, 104(21), Article 214102. https://doi.org/10.1103/physrevb.104.214102

We use a symmetry-motivated approach to analyse neutron pair distribution function data to investigate the character of the soft phonon modes in negative thermal expansion (NTE) material ReO3. This analysis shows that its local structure is dominated... Read More about Soft-mode anisotropy in the negative thermal expansion material ReO3.

Striping of orbital-order with charge-disorder in optimally doped manganites (2021)
Journal Article
Chen, W.-T., Wang, C.-W., Cheng, C.-C., Chuang, Y.-C., Simonov, A., Bristowe, N. C., & Senn, M. S. (2021). Striping of orbital-order with charge-disorder in optimally doped manganites. Nature Communications, 12(1), Article 6319. https://doi.org/10.1038/s41467-021-26625-w

The phase diagrams of LaMnO3 perovskites have been intensely studied due to the colossal magnetoresistance (CMR) exhibited by compositions around the 3 8 th doping level. However, phase segregation between ferromagnetic (FM) metallic and antiferromag... Read More about Striping of orbital-order with charge-disorder in optimally doped manganites.

Structural and magnetic phase diagram of epitaxial La0.7Sr0.3MnO3 from first principles (2021)
Journal Article
Pilo, J., Pruneda, J., & Bristowe, N. (2021). Structural and magnetic phase diagram of epitaxial La0.7Sr0.3MnO3 from first principles. Electronic Structure, 3(2), Article 024001. https://doi.org/10.1088/2516-1075/abe6af

ABO$_3$ perovskites host a huge range of symmetry lowering structural distortions, each of which can tune, or even switch on or off, different functional properties due to the strong coupling between the lattice and spin and charge degrees of freedom... Read More about Structural and magnetic phase diagram of epitaxial La0.7Sr0.3MnO3 from first principles.

Mechanisms for collective inversion-symmetry breaking in dabconium perovskite ferroelectrics (2021)
Journal Article
Allen, D., Bristowe, N., Goodwin, A., & Yeung, H. .-M. (2021). Mechanisms for collective inversion-symmetry breaking in dabconium perovskite ferroelectrics. Journal of Materials Chemistry C Materials for optical and electronic devices, 2021(8), 2706-2711. https://doi.org/10.1039/d1tc00619c

Dabconium hybrid perovskites include a number of recently-discovered ferroelectric phases with large spontaneous polarisations. The origin of ferroelectric response has been rationalised in general terms in the context of hydrogen bonding, covalency,... Read More about Mechanisms for collective inversion-symmetry breaking in dabconium perovskite ferroelectrics.

From first- to second-order phase transitions in hybrid improper ferroelectrics through entropy stabilization (2020)
Journal Article
Pomiro, F., Ablitt, C., Bristowe, N. C., Mostofi, A. A., Won, C., Cheong, S.-W., & Senn, M. S. (2020). From first- to second-order phase transitions in hybrid improper ferroelectrics through entropy stabilization. Physical Review B, 102(1), Article 014101. https://doi.org/10.1103/physrevb.102.014101

Hybrid improper ferroelectrics (HIFs) have been studied intensively over the past few years to gain an understanding of their temperature-induced phase transitions and ferroelectric switching pathways. Here we report a switching from a first- to a se... Read More about From first- to second-order phase transitions in hybrid improper ferroelectrics through entropy stabilization.