材料科学
We present an analytically solvable minimal model for the relaxation of low-frequency magnons in magnetic insulators arising from magnon-phonon and magnon-magnon interactions. The model establishes a direct connection between microscopic…
We develop a method to fit high-temperature Gibbs free energy data for the development of interatomic potentials for atomic systems. The approach is based on Hamiltonian thermodynamic integration, enabling the identification of suitable…
Artificial intelligence (AI) has transformed materials discovery, enabling rapid exploration of chemical space through generative models and surrogate screening. Yet current AI workflows optimize performance first, deferring sustainability…
SDTrimSP is a widely used Monte Carlo simulation code based on the Binary Collision Approximation (BCA) for modeling ion implantation and ion-solid interaction processes. While an established graphical user interface (GUI) exists for…
Structural superlubricity (SSL) promises nearly frictionless and wearless sliding, but has until now been considered a special and extreme interfacial phenomenon limited to micro- and nanoscale contacts. Here, we demonstrate robust…
Emerging spin-orbit-torque devices based on spin valves require a thin magnetic free layer to maximize the torque per moment. However, reducing the free-layer thickness to $\lesssim 2$ nm deteriorates the giant magnetoresistance (GMR)…
Light emissive nanostructures were prepared from boron nitride nanotubes (BNNTs) filled with inorganic lead halide perovskites. These one-dimensional nanocontainers provide a platform for facile synthesis of high aspect ratio perovskite…
Altermagnetic materials have attracted a lot of attention recently due to the numerous effects, which have an application potential and occur due to the spin-split band structure coexisting with the compensated magnetic order. Incorporation…
Gyrotropic effects, including natural optical activity (NOA) and the nonlinear anomalous Hall effect (NAHE), are crucial for advancing optical and transport devices. We explore these effects in the BaTiS3 system, a quasi-one-dimensional…
Photovoltaic Hall effect is an interesting platform of Berry curvature engineering by external fields. Floquet engineering aims at generation of light-induced Berry curvature associated with topological phase transition in solids, which may…
Photovoltaic Hall effect, i.e., generation of a photocurrent perpendicular to the bias electric field, is an interesting platform of Berry curvature engineering by external fields. Floquet engineering aims at generation of light-induced…
The metallic delafossites host ultra-high mobility carriers in the bulk, while at their polar surfaces, intrinsic electronic reconstructions stabilise markedly distinct electronic phases, from charge-disproportionated insulators, to…
Using machine learning methods, we explore different types of domain walls in the recently unveiled single-element ferroelectric, the bismuth monolayer [Nature 617, 67 (2023)]. Remarkably, our investigation reveals that the charged domain…
Interfaces between molecules and 2D materials exhibit energy-driven functionalities, wherein charge transfer directs molecular motion. Unlike equilibrium systems, where molecular assemblies settle into static configurations, continuous…
The harmonic approximation of ionic fluctuations and the linear coupling between phonons and electrons provide the standard framework to compute, from first principles, the contribution of nuclear dynamics and its interaction with electrons…
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional materials and more. Predicting the thermodynamically most stable…
In this work we provide an in-depth analysis of the sensing mechanisms of $NO_{2}$ by lead-sulfide nanocrystals (PbS-NCs). A detailed model for the sorption mechanism is proposed, and the correlation is established between experimental…
This work presents a novel approach to improve phase identification in nanomechanical property maps of multiphase materials, such as those obtained by nanoindentation or atomic force microscopy (AFM). A major challenge in validating…
Metals exhibit an upturn in strength at strain rates of approximately 1000 s-1 - 3000 s-1, governed by rapid dislocation multiplication, interactions and storage. This phenomenon is strongly influenced by the initial dislocation density…
Large language models are increasingly applied to materials science, yet fundamental questions remain about their reliability and knowledge encoding. Evaluating 25 LLMs across four materials science tasks -- over 200 base and fine-tuned…