Materials Science
The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring…
Fast lithium transport across the solid-state electrolyte (SSE)/lithium metal anode interface is critical for high-performance all-solid-state batteries. Uncovering the complex lithium dynamics governed by diverse local environments in the…
Heterostructures composed of transition metal dichalcogenides (TMDCs) and organic molecules have been extensively explored for optoelectronic devices. To maximize their application potential, it is essential to investigate the electronic…
The quality, consistency, and information content of training data is often what determines the practical value of machine-learning models for atomistic simulations. Yet, many widely used electronic-structure databases are assembled having…
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…