1,460 datasets found

Sodium (Na) metal batteries are considered promising solutions for next-generation electrochemical energy storage because of their low costs and high energy densities. However,...

<p><span lang="EN-GB">Nanoscale twin boundaries (TBs) effectively restrict the free motion of dislocations by intersecting with other TBs to realize high...

<p>Materials exhibiting coexisting and coupled ferroelectric and magnetic orders are rare. Here we show, using density functional theory calculations, that introducing...

<p>In rarefied atmospheric environments, where continuum fluid dynamics breaks down, aerodynamic drag is governed by gas–surface momentum exchange, making surface...

<p>We establish a set of exact sum rules that relate the interatomic force constants to the frequency-dependent electromagnetic susceptibility of a solid or molecule,...

<p>We present a high-throughput computational screening for fast lithium-ion conductors aimed at identifying candidate materials for application in all-solid-state...

<p>Density-functional theory with on-site U and inter-site V Hubbard corrections (DFT+U+V) is widely used to predict properties of transition-metal and rare-earth...

Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present an efficient and...

Magnet/superconductor hybrid systems have been put forward as a platform for realizing topological superconductivity. We investigated the heterostructure of ferromagnetic...

<p>The nudged elastic band (NEB) method is the standard approach for finding minimum energy paths and transition states on potential energy surfaces. Practical NEB...

<p>Vacancy-ordered double perovskites have emerged as lead-free alternatives, offering remarkable stability and compositional tunability for optoelectronic applications....

<p>Germanium–silicon–germanium (Ge/Si_xGe_1-x) heterostructures have emerged as a prominent platform for...

<p>Accelerating the explorations of stationary points on potential energy surfaces building local surrogates spans decades of effort. Done correctly, surrogates reduce...

<p>This is a summary of previous work, presenting a simulation dataset for the interactions between functionalized/unfunctionalized carbon nanomaterials and PVA. The...

<p>Niobium diselenide (NbSe₂) has garnered significant attention due to the coexistence of superconductivity and charge density waves (CDWs) down to...

<p>Deep Generative models have shown impressive capabilities in several applications, e.g., image, video, and audio synthesis. Importantly, they can infer probability...

Machine Learning (ML) can be conveniently applied to continuum materials simulations, allowing for the investigation of larger systems and longer timescales, pushing the limits...

<p>Crafting neural-network interatomic potentials (NNIPs) remains a complex task, demanding specialized expertise in both machine learning and electronic-structure...

<p>We present a combined density-functional theory and dynamical mean-field theory (DFT+DMFT) study of the full structural phase space of rutile-based vanadium dioxide...

We analyze the effects on the structural and electronic properties of vanadium dioxide (VO₂) of adding an empirical inter-atomic potential within the density-functional theory+V...