Materials Science
Vibrational properties of ordered athermal solids near yielding remain poorly understood. We show that yielding in a sheared crystal is governed not by a single localized instability but by directionally extended multimode softening that…
NiI2 is an exotic van der Waals material in which a noncollinear spin spiral breaks spatial inversion symmetry without sizeable structural distortion, generating improper ferroelectric polarization, and stabilizing p-wave magnetic states…
Reliable organic ferroelectrics for memory applications require extreme endurance under repeated electrical switching. Here we demonstrate exceptional fatigue resistance in highly crystalline 2-methylbenzimidazole (MBI) films grown by…
Spin density waves (SDWs) represent a fundamental paradigm of spatially modulated order in condensed matter systems, yet their electrical and mechanical analogues polarization and strain density waves (PDWs and StDWs) have remained elusive…
The topological Hall effect, driven by the exchange interaction between conduction electrons and topological magnetic textures such as skyrmions, is a powerful probe for investigating the topological properties of magnetic materials.…
The location of electrons governs phenomena ranging from chemical bonding and electric polarization to the topological classification of band insulators and the emergence of correlated states in quantum matter. While a prescription exists…
One-dimensional nuclear magnetic resonance (NMR) spectroscopy is essential for molecular structure elucidation in organic synthesis, drug discovery, natural product characterization, and metabolomics, yet its interpretation remains heavily…
Solid-state electrolytes (SSEs) are attractive for next-generation lithium-ion batteries due to improved safety and stability but their low room-temperature ionic conductivity hinders practical application. Experimental synthesis and…
Electrochemical systems are important for a sustainable and defossilized energy system of the future. While accurate and precise, the corresponding electrochemical measurements, in which many reactions may occur simultaneously, often do not…
Precise modeling and understanding of heat transport in the superionic phase are of great interest. Although simulations combining Green-Kubo (GK) molecular dynamics with machine-learned potentials (MLPs) stand as a promising approach,…
Predicting the evolving microstructure of hydrating cement is essential for understanding and modeling its mechanical property development. Physics-based continuum approaches offer a rigorous framework for capturing the thermodynamics of…
Van der Waals (vdW) materials provide a platform to study and control the physical properties of low-dimensional materials. While strategies developed for two-dimensional (2D) crystals are not directly transferable to one-dimensional (1D)…
Advances in generative artificial intelligence are transforming how metal-organic frameworks (MOFs) are designed and discovered. This Perspective introduces the shift from laborious enumeration of MOF candidates to generative approaches…
An important nonlinear effect in magnonics is the 3-magnon splitting where a high frequency magnon splits into two magnons of lower frequencies. Here, we study the 3-magnon splitting in spin wave conduits made from synthetic…
We report an investigation of the bulk and surface acoustic phonons in gallium oxide ultra-wide bandgap single crystals along various crystallographic directions using Brillouin-Mandelstam spectroscopy. Pronounced anisotropy in the acoustic…
Density functional theory (DFT) calculations determine the relaxed atomic positions and lattice parameters that minimize the formation energy of a structure. We present an equivariant graph neural network (EGNN) model to predict the outcome…
Resonances between excitonic transitions and nuclear coordinates have been shown to drive a variety of excited-state dynamical phenomena in molecular systems. Here, we report mixed quantum--classical simulations showing similar resonances…
Adsorption breakthrough modeling often requires complex software environments and scripting, limiting accessibility for many practitioners. We present AIM, a MATLAB-based graphical user interface (GUI) application that streamlines fixed-bed…
Understanding the pressure-dependent dielectric properties of water is crucial for a wide range of scientific and practical applications. In this study, we employ a deep neural network trained on density functional theory data to…
Pressure-solution is a chemo-mechanical process, involving dissolution at grain/asperity contacts and precipitation away from them. It induces a compaction in time of rocks and sediments. The present study investigates numerically the…