Article
Chemistry, Multidisciplinary
Antonios-Dimitrios Stefanou, Xanthippi Zianni
Summary: Aperiodic nano-waveguides and superlattices have been optimized to limit phonon transmission and heat conduction, leading to improved heat management and energy conversion at the nanoscale. By using machine learning and Bayesian optimization, it has been confirmed that the most disordered arrays of modulation units in width-modulated nano-waveguides result in the minimum thermal conductance. This study provides a new approach to design geometrical aperiodicity and control transmission in metamaterials.
Article
Chemistry, Multidisciplinary
Antonios-Dimitrios Stefanou, Xanthippi Zianni
Summary: Aperiodic nano-waveguides and superlattices can limit phonon transmission and heat conduction more efficiently, blocking parasitic heat conduction and improving heat management and energy conversion at the nanoscale. Research shows that the minimum thermal conductance occurs in the most disordered arrays of width-modulated units, with the degree of disorder quantified by the number of non-identical modulation units.
Article
Chemistry, Physical
Bommareddy Poojitha, Aswin Shaji, Shalini Badola, Surajit Saha
Summary: Coupling of material properties in spinel structures, such as CoMn2O4, provides new possibilities for multifunctional devices. This study investigates the structural, magnetic, and vibrational properties of CoMn2O4 and reveals interesting phenomena related to spin-phonon coupling.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Applied
Ceren Tayran, Minsung Kim, Mehmet Cakmak
Summary: Using first-principles method, this study investigates various properties of the A15 superconductor Ti3Sb, including electronic, mechanical, phononic, superconducting, and topological properties. The results show that Ti3Sb is mechanically stable, has metallic band structures, strong electron-phonon coupling, and moderate superconductivity.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Aditya Prasad Roy, Naini Bajaj, Arush Gupta, Vasant Sathe, Sanjay K. Mishra, Ranjan Mittal, Manh Duc Le, Dipanshu Bansal
Summary: The study investigates the mechanism of the ferroelectric phase transition in SrBi2Nb2O9, revealing that strong trilinear coupling results in a single-step transition, consistent with theoretical predictions. Phonons show little change at the FE transition temperature, but significant broadening occurs due to large anharmonic vibrational amplitudes of O atoms.
Article
Materials Science, Multidisciplinary
Ethan T. Ritz, Henrik S. Roising, Morten H. Christensen, Turan Birol, Brian M. Andersen, Rafael M. Fernandes
Summary: Recent experiments have shown that changes in the c-axis lattice parameter strongly affect the phase diagrams of the kagome superconductors AV3Sb5. It has been found that c-axis deformations primarily impact the overlap between the pz orbitals of the Sb apical bonds, thus significantly influencing low-energy electronic states with Sb character. Based on the orbital-selective character of c-axis strain, it is argued that these electronic states experience a non-negligible attractive electron-phonon pairing interaction mediated by fluctuations in the apical Sb bonds. Therefore, a multiband model is proposed to explain the superconductivity in AV3Sb5, which includes both the Sb pocket and the V-derived van Hove singularities.
Article
Chemistry, Multidisciplinary
Sergio L. L. M. Ramos, Bruno R. Carvalho, Raphael Longuinhos Monteiro Lobato, Jenaina Ribeiro-Soares, Cristiano Fantini, Henrique B. Ribeiro, Laurent Molino, Ryan Plumadore, Tony Heinz, Adina Luican-Mayer, Marcos A. Pimenta
Summary: Using multiple excitation and polarized Raman spectroscopy, it has been discovered that a dimerized double-layer stacking configuration exists in 1T-TaS2, which is related to the formation and interaction of charge density waves. This finding sheds light on the role of electron-phonon coupling in the CDW formation of 1T-TaS2.
Article
Chemistry, Physical
Tingting Li, Xiaoli Zhang, Zhi Zeng
Summary: Increasing z(Se) enhances states around the Fermi level, while decreasing lattice constants enhances phonon frequencies, both of which increase the electron-phonon coupling. In FeSe, in-plane biaxial strain increases the electron-phonon coupling by increasing z(Se) value and decreasing in-plane lattice constant.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Athrey C. Dakshinamurthy, C. Sudakar
Summary: Sublattice distortion resulting from alloying compositionally distinct double perovskites affects the photoluminescence emission, mainly through the formation and recombination of self-trapped excitons (STE). The intensity and quantum yield of STE emission depend on the alloy composition, with the highest intensity observed at a specific composition due to a large change in sublattice distortion. The variation in photoluminescence properties follows a similar trend as that of bandgap and phonon vibrational changes caused by sublattice distortion.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Fangyan Wang, Fei Liang, Xinyuan Zhang, Dazhi Lu, Haohai Yu, Huaijin Zhang, Jiyang Wang, Yicheng Wu
Summary: Electron-phonon (e-ph) coupling, an important topic in physics and chemistry, is found to be dependent on the structural motifs. The e-ph coupling intensity is greatly enhanced in borate crystals containing large pi-conjugated groups, which can be attributed to the shortened bond length and increased electron density.
CRYSTAL GROWTH & DESIGN
(2022)
Article
Chemistry, Multidisciplinary
Alexey Y. Nikitin, Rainer Hillenbrand, Andrei Bylinkin, Francesco Calavalle, Maria Barra-Burillo, Roman V. Kirtaev, Elizaveta Nikulina, Evgeny Modin, Eli Janzen, James H. Edgar, Felix Casanova, Luis E. Hueso, Valentyn S. Volkov, Paolo Vavassori, Igor Aharonovich, Pablo Alonso-Gonzalez
Summary: Strong coupling between light and matter excitations in both mid-IR and visible frequency bands is achieved by introducing polaritonic nanoresonators, which can manipulate material properties and have potential applications in optoelectronics, nanophotonics, and quantum information.
Article
Materials Science, Multidisciplinary
David Msika, Dalila Bounoua, Olivier Demortier, Francoise Damay, Romuald Saint-Martin, Rolf Heid, Alexandre Ivanov, Andrea Piovano, Frederic Bourdarot, David Berardan, Loreynne Pinsard-Gaudart, Sylvain Petit
Summary: This paper focuses on the thermal transport properties of antiferromagnetic spin chains cuprates. The spinons, chain magnetic excitations, participate in heat transport at low temperature, but spinon heat transport decays well below room temperature, possibly due to a coupling with phonons. Through inelastic neutron scattering, we extensively studied the lattice dynamics of spin chain compounds Sr2CuO3, Ca2CuO3, and double spin-chain compounds SrCuO2. We conclude that there are no obvious anomalies in the phonon dispersions, suggesting a weak spinon-phonon coupling regime.
Article
Materials Science, Multidisciplinary
Stefano Ragni, Thomas Hahn, Zhongjin Zhang, Nikolay Prokof'ev, Anatoly Kuklov, Serghei Klimin, Matthew Houtput, Boris Svistunov, Jacques Tempere, Naoto Nagaosa, Cesare Franchini, Andrey S. Mishchenko
Summary: We conducted a numerically exact study on a polaron with quadratic coupling to the oscillator displacement, or X2 polaron, using two different approaches. Our findings demonstrate that X2 polarons have unique properties compared to their linear counterparts, such as insensitivity to large quadratic coupling except near the instability threshold at attraction and dependence only on the adiabatic ratio. These results are highly relevant to understand the behavior of electrons in polar materials at low densities, including their superconducting states as proposed in recent studies.
Article
Materials Science, Multidisciplinary
Wuli Miao, Moran Wang
Summary: Understanding the energy exchange between electrons and phonons in metals is crucial for micro- and nanomanufacturing and system design. A proposed e-ph coupling model successfully includes nonequilibrium effects in the calculation of the e-ph coupling constant, showing a significant reduction due to temporal and spatial nonequilibrium. This work not only enhances the fundamental understanding of the e-ph coupling constant but also improves theoretical descriptions of coupled electron and phonon transport at micro- and nanoscale levels.
Article
Materials Science, Multidisciplinary
Niraj Kumar Singh, Divya Rawat, Dibyendu Dey, Anna Elsukova, Per O. A. Persson, Per Eklund, A. Taraphder, Ajay Soni
Summary: In this study, we investigate the structure, vibrational properties, and weak anti-localization-induced quantum correction to magnetoconductivity in single-crystal Bi2GeTe4. Our results reveal the presence of a single Dirac cone corresponding to topological surface states in Bi2GeTe4, and demonstrate the interaction between electrons of the topological state and phonons involving the vibrations of Bi-Te.
Article
Chemistry, Physical
Yuki Mizuno, Yuansheng Zhao, Hiroshi Akiba, Shinji Kohara, Koji Ohara, Matthew G. Tucker, Marshall T. McDonnell, Osamu Yamamuro
Summary: This study prepared simple molecular glasses by using a novel cryostat and investigated the orientational correlation between liquid CS2 and glassy CS2. The results showed that at room temperature, the nearest neighbor correlation tended to be parallel and T-shaped arrangements, while in the glassy state, the dominant arrangement was slipped-parallel arrangement.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Physics, Condensed Matter
Yinze Qin, Shidong Zhang, Sijie Zhang, Matthew G. Tucker, David A. Keen, Guanqun Cai, Anthony E. Phillips, Martin T. Dove
Summary: We report a study on the orientational order and phase transitions in crystalline deuterated methane using neutron total scattering and the reverse Monte Carlo method. The results show that this approach provides more accurate information than fitting the bond orientational distribution function (ODF) to diffraction data, and is suitable for studying orientationally-disordered crystals.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Multidisciplinary
Ella M. Schmidt, Johnathan M. Bulled, Andrew L. Goodwin
Summary: A mean-field methodology is demonstrated to efficiently fit the diffuse scattering of crystalline materials with strongly correlated disorder, providing the underlying physics responsible for this disorder. The approach is surprisingly robust to data incompleteness, making it advantageous for interpreting single-crystal diffuse scattering in complex sample environments.
Article
Chemistry, Physical
John Cattermull, Krishnakanth Sada, Kevin Hurlbutt, Simon J. Cassidy, Mauro Pasta, Andrew L. Goodwin
Summary: We report the synthesis, crystal structure, thermal response, and electrochemical behavior of a Prussian blue analogue. The material exhibits complex structural features and undergoes slide distortions with temperature variation. The electrochemical tests show that it operates as a high-voltage K-ion cathode with improved initial capacity. The functional importance of the structural complexity is discussed in comparison with other related PBAs.
CHEMISTRY OF MATERIALS
(2022)
Article
Physics, Condensed Matter
Shidong Zhang, Yinze Qin, Sijie Zhang, Min Gao, Matthew G. Tucker, David A. Keen, Guanqun Cai, Anthony E. Phillips, Martin T. Dove
Summary: The orientational disorder in crystalline sulfur hexafluoride (SF6) has been studied using neutron total scattering and the reverse Monte Carlo method. Analysis of the atomic configurations and distributions of F-F distances provide insights into the extent of disorder and correlations between neighbouring molecules.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Chemistry, Multidisciplinary
Ella Mara Schmidt, Sofia Thomas, Johnathan M. Bulled, Arianna Minelli, Andrew L. Goodwin
Summary: This study reports single-crystal X-ray diffuse scattering measurements of a model system for disordered rocksalts, KCl1-xBrx. By combining Monte Carlo simulations and lattice dynamical calculations, the researchers show that the observed diffuse scattering can be explained by non-statistical anion distributions, local lattice relaxations, and low-energy phonons. The study reveals a link between local compositional order and unconventional lattice dynamics in this system, which has implications for tailoring physical properties through compositional fluctuations.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
(2022)
Editorial Material
Chemistry, Physical
Mark S. Senn, Andrew L. Goodwin
Summary: This study demonstrates the direct manipulation of a new type of ferroelectric state, which arises from the sliding of van der Waals layers in a coordination polymer.
Article
Multidisciplinary Sciences
Huajie Luo, Hui Liu, Houbing Huang, Yu Song, Matthew G. Tucker, Zheng Sun, Yonghao Yao, Baitao Gao, Yang Ren, Mingxue Tang, He Qi, Shiqing Deng, Shujun Zhang, Jun Chen
Summary: We propose an innovative strategy based on defect chemistry to achieve a giant strain of 1.12% in lead-free Bi0.5Na0.5TiO3 (BNT)-based ceramics by forming a defect-engineered morphotropic phase boundary. The incorporation of the hypothetical perovskite BaAlO2.5 with oxygen defect into BNT leads to strongly polarized directional defect dipoles, resulting in a strong pinning effect after aging. The large asymmetrical strain is mainly attributed to the aligned defect dipoles along the crystallographic [001] direction destroying the long-range ordering of the ferroelectric and promoting reversible phase transition and polarization rotation.
Article
Materials Science, Multidisciplinary
Mario Falsaperna, Johnathan M. Bulled, Gavin B. G. Stenning, Andrew L. Goodwin, Paul J. Saines
Summary: We investigated the effects of diamagnetic doping in the solid-solution series Tb1-xYx(HCO2)(3) and found that the properties of the system change with increasing doping concentration.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Chemistry, Multidisciplinary
Ella Mara Schmidt, Reinhard B. Neder, James D. Martin, Arianna Minelli, Marie-Helene Lemee, Andrew L. Goodwin
Summary: Three-dimensional difference pair distribution functions (3D-Delta PDFs) from X-ray and neutron diffraction experiments were used to analyze yttria-stabilized zirconia (Zr0.82Y0.18O1.91). The results show that oxygen ions neighboring a vacancy shift towards the vacancy, while metal ions shift away from the vacancy. The neutron 3D-Delta PDF reveals a tendency for vacancies to cluster, leading to sixfold coordinated metal ions.
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Thomas C. Nicholas, Adam Edward Stones, Adam Patel, F. Marc Michel, Richard J. Reeder, Dirk G. A. L. Aarts, Volker L. Deringer, Andrew L. Goodwin
Summary: Researchers have used advanced atomistic models to reveal that the structure of amorphous calcium carbonate is determined by the bridging modes of calcium ions, and have discovered that the geometrically frustrated effective interactions between calcium ions are the key factors responsible for its complex structure and resistance to crystallization.
Article
Multidisciplinary Sciences
Nikolaj Roth, Andrew L. Goodwin
Summary: Hidden local order in disordered crystals has a strong impact on electronic and phononic band structures. Local correlations within hidden-order states can open band gaps and change material properties without long-range symmetry breaking. Understanding the importance of hidden order for material properties is crucial, as it offers a new mechanism for tuning material properties orthogonal to conventional structure/property relationships.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
Nathalie K. Fernando, Hanna L. B. Bostrom, Claire A. Murray, Robin L. Owen, Amber L. Thompson, Joshua L. Dickerson, Elspeth F. Garman, Andrew B. Cairns, Anna Regoutz
Summary: X-ray characterisation methods play a crucial role in materials research but face challenges of radiation-induced sample change and damage. This study investigates the structural stability of [Rh (COD) Cl] (2) using powder X-ray diffraction synchrotron beamlines at various photon energies. The absorbed X-ray dose and radiation hardness of the catalyst are discussed, emphasizing the importance of considering X-ray parameters before conducting diffraction on radiation-sensitive organometallic materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Hanna L. B. Bostrom, Andrew B. Cairns, Muzi Chen, Dominik Daisenberger, Christopher J. Ridley, Nicholas P. Funnell
Summary: In this study, the Prussian blue analogue CsMnCo(CN)(6) was investigated using powder X-ray and neutron diffraction under variable temperature, pressure, and X-ray exposure. The results revealed the structural changes of the material under different conditions and indicated that Cs-I ions play an important role in controlling the thermal expansion and phase transformations of Prussian blue.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Philip G. Welch, Joseph A. M. Paddison, Manh Duc Le, Jason S. Gardner, Wei-Tin Chen, Andrew R. Wildes, Andrew L. Goodwin, J. Ross Stewart
Summary: This study investigates the magnetic structure and spin-wave excitation spectrum of the Heisenberg pyrochlore antiferromagnet Gd2Pt2O7, revealing its complex magnetic ground state and enhanced exchange interactions.