Article
Multidisciplinary Sciences
Xiaoyang Wang, Zhenyu Wang, Pengyue Gao, Chengqian Zhang, Jian Lv, Han Wang, Haifeng Liu, Yanchao Wang, Yanming Ma
Summary: This study reported an extensive exploration of the energy landscape of lithium (Li) using an advanced crystal structure search method and a machine learning approach. Four complex Li crystal structures containing up to 192 atoms in the unit cell were predicted, and they were found to be energetically competitive with known Li structures. These findings offer a viable solution to the yet unidentified crystalline phases of Li and demonstrate the predictive power of the global structure search method in conjunction with accurate machine learning potentials for discovering complex crystal structures.
NATURE COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Yang Zhang, Ling-Fang Lin, Adriana Moreo, Thomas A. Maier, Gonzalo Alvarez, Elbio Dagotto
Summary: This study investigates the electronic and magnetic properties of RuOCl2 and OsOCl2 with d4 electronic configurations using density functional theory and density matrix renormalization group methods. Unlike previous studies, these systems do not exhibit ferroelectric instability but show strongly anisotropic electronic and magnetic structures along the a axis. The results provide guidance for experimentalists and theorists working on this oxide dichloride family.
Article
Optics
J. P. Hague, L. Petit, C. MacCormick
Summary: This study explores the use of programmable optical lattices for quantum simulation of Hubbard models, finding that they are flexible for emulating complex systems and studying strong correlations and impurity effects. The results indicate that programmable optical lattices show great potential in simulating Hubbard models with arbitrary structures and characteristics.
Article
Physics, Multidisciplinary
Yusuke Nomura, Shiro Sakai, Ryotaro Arita
Summary: Using a cluster extension of the dynamical mean-field theory, it is shown that strongly correlated metals subject to Hund's physics exhibit significant electronic structure modulations above magnetic transition temperatures. This is mainly due to effective Hund's physics working in momentum space, originating from ferromagnetic fluctuations in the strong-coupling regime.
PHYSICAL REVIEW LETTERS
(2022)
Article
Materials Science, Multidisciplinary
M. Alvarado, A. Levy Yeyati
Summary: This study theoretically addresses the electronic properties of junctions defined electrostatically on twisted bilayer graphene using lattice models and Green's function techniques. The analysis reveals the impact of symmetry breaking perturbations on bulk bands and the sensitivity of structural orientation on the resulting features in spectral and transport properties. The hybridization of chiral edge states on these junctions leads to distinct signatures in longitudinal transport and local densities of states.
Article
Chemistry, Inorganic & Nuclear
Alexander Ovchinnikov, Anja-Verena Mudring
Summary: This article describes the synthesis and crystal structures of the first reported ternary Ca-Pt-Bi compounds, Ca3Pt4Bi8 and CaPtBi. The compounds have similar structures to their Pd analogs and can be obtained as mm-sized single crystals through temperature treatment. First-principles calculations reveal quasi-one-dimensional electronic behavior and strong anionic character of the M species (M = Pd, Pt) in Ca3M4Bi8. Magnetization measurements indicate diamagnetic behavior and no superconductivity down to 2 K. Electrical resistivity data suggest metallic behavior with predominant electron-phonon scattering.
INORGANIC CHEMISTRY
(2022)
Article
Physics, Multidisciplinary
Robert S. Markiewicz, Bahadur Singh, Christopher Lane, Arun Bansil
Summary: This study reveals the presence of high-order Van Hove singularities (hoVHSs) in cuprate high-Tc superconductors and establishes a correlation between hoVHSs and higher superconducting transition temperatures. It highlights the significance of hoVHSs as a new marker for identifying correlated phases in materials.
COMMUNICATIONS PHYSICS
(2023)
Article
Chemistry, Physical
Nam Q. Le, Michael Pekala, Alexander New, Edwin B. Gienger, Christine Chung, Timothy J. Montalbano, Elizabeth A. Pogue, Janna Domenico, Christopher D. Stiles
Summary: X-ray diffraction (XRD) is a crucial tool for materials discovery and development, allowing researchers to confirm synthesis and determine structures of new compounds. The identification of relevant phases from XRD patterns remains a challenge for automated workflows. This study presents convolutional neural networks trained on synthetic data to classify A15-like phases based on XRD measurements. The models show high performance even without common material systems in training, validation, and testing. However, when transitioning from density functional theory (DFT)-computed databases to experimental data, the model's performance decreases significantly. Augmenting DFT-based patterns with experiment-based patterns improves performance across different data sources. The approach is also effective on experimentally measured XRD patterns. The method can be applied to other materials discovery settings where properties are tied to specific phases distinguishable by XRD patterns.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Engineering, Mechanical
G. Raze, C. Dumoulin, A. Deraemaeker
Summary: This paper discusses the generation of reduced state-space models for base-excited structures in control engineering. A novel relative acceleration method is proposed to handle the case of imposed displacements, and various construction approaches for state-space models are developed. The theoretical developments are illustrated with structures of increasing complexity.
MECHANICAL SYSTEMS AND SIGNAL PROCESSING
(2023)
Article
Environmental Sciences
Allison E. Goodwell, Maoya Bassiouni
Summary: This study investigates how model structure and source dependencies affect information flow pathways. Information decomposition and regression analysis are used to demonstrate the influence of model structure and source dependencies on predictive performance.
WATER RESOURCES RESEARCH
(2022)
Article
Materials Science, Multidisciplinary
Kyung-Su Kim
Summary: We have proven that the motion of a single hole in the U = oo Hubbard model on a triangular cactus lattice leads to the formation of a nearest-neighbor resonating-valence-bond ground state. This result can also be applied to t-J models with antiferromagnetic interactions J0 on the same lattice structure. It serves as a weak converse of Nagaoka's theorem of ferromagnetism on a bipartite lattice.
Article
Chemistry, Multidisciplinary
Harry W. T. Morgan, Anastassia N. Alexandrova
Summary: In this study, the superconducting hydrides LaH10, EuH9, and UH8 were analyzed using chemically intuitive bonding analysis. The crystallographic and electronic structures of the materials were determined by focusing on chemically meaningful building blocks in the predicted H sublattices. The results demonstrate the value of simple bonding models in understanding chemical structures under extreme conditions.
Article
Physics, Condensed Matter
A. S. Cameron, Y. Tymoshenko, P. Y. Portnichenko, A. S. Sukhanov, M. Ciomaga Hatnean, D. McK Paul, G. Balakrishnan, R. Cubitt, D. S. Inosov
Summary: In previous studies, the noncentrosymmetric superconductor Ru7B3 has shown unusual behavior in its vortex lattice, with vortices dissociating from the crystal lattice and exhibiting a complex field-history dependence. In this study, the vortex lattice form factor of Ru7B3 was investigated to check for deviations from established models. The results suggest that the anisotropic London model is a good fit, indicating minimal alterations to the vortex structure due to broken inversion symmetry. Penetration depth and coherence length were also extracted from the data.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2023)
Review
Chemistry, Multidisciplinary
Norbert W. Mitzel, Jan-Hendrik Lamm
Summary: This article discusses the structural changes of molecules in different phases and the effects of noncovalent interactions. Through experiments and calculations, several specific cases are presented to explore the mechanisms of noncovalent interactions in stabilizing molecular structures and influencing conformations. The article aims to provide readers with an understanding of the types and magnitudes of structural changes in free molecules compared to molecules embedded in crystals, as well as predictive concepts for distortions and variations.
ACCOUNTS OF CHEMICAL RESEARCH
(2023)
Article
Physics, Applied
B. Niedzielski, C. L. Jia, J. Berakdar
Summary: In this study, we investigate the propagation of magnons in a micrometer-sized ferromagnetic waveguide that is influenced by the proximity to a superconductor with vortex formation. By solving the time-dependent Ginzburg-Landau equations of superconductivity, we determine the equilibrium state of the vortex configuration and the associated stray fields that affect the magnetic dynamics. We find that the presence of the vortex lattice leads to the formation of a Bloch-like band structure in the magnon spectrum, with the width and number of allowed bands depending on the in-plane component of the vortex field.
PHYSICAL REVIEW APPLIED
(2023)
