1,512 datasets found

<div> <div> <div> <p>We investigated the chiral indices dependence of Raman scattering spectra of single-walled carbon nanotube (CNT) by...

<p><span lang="EN-US">LaNiO₃ perovskite is a promising oxygen evolution reaction (OER) electrocatalyst. However, establishing its...

<p>This dataset supports the theoretical investigation reported in the manuscript "Exceptionally high carrier mobility in hexagonal diamond". Based on first-principles...

<p>This record contains the computational data associated with the manuscript “Divergent dopant trends in O₂ adsorption and strain-dependent...

<p>The quality, consistency, and information content of training data is often what determines the practical value of machine-learning models for atomistic...

<p>GapExtractor v2.0© is a free software designed to determine the band gap energy of non-translucent samples by analyzing their diffuse reflectance spectra. The...

<p>GapExtractor© v2.0 is a software program to determine the band gap energy (Eg) of semiconductor materials by analyzing their diffuse reflectance (DR) spectra. The...

<p>We use spin dynamics simulations to determine the origin of the unusual correlated diffuse scattering, characterised by half-moon shapes bridging the magnetic Bragg...

<p>This archive contains the data supporting the manuscript of the same title. The calculations are for bulk antiferromagnetic (type-II) NiO in a four-atom rhombohedral...

<p>We present an efficient first-principles approach for simulating the nonequilibrium electron dynamic in extended systems beyond the linear regime. The method combines...

<p>Electrical conductivity is a key property for the design of new metallic conductors, but its accurate first-principles prediction is computationally expensive, which...

<p>Polaron formation localizes charge carriers and drives a crossover from band-like to hopping transport in materials. Hopping dynamics can be obtained from DFT supercell...

<p>The determination of magnetic exchange interactions is essential for the quantitative description and predictive modeling of magnetic materials. In this work, we...

<p><span lang="EN-US">The targeted design of multi-RE-principal-component RE₂Si₂O₇ disilicates...

<p>This dataset includes the input files, modified EPW code and python code to reproduce the results and recreate the figures from the paper of Nina Girotto Erhardt and...

<p>Resonant Raman spectroscopy probes, in a single measurement, how electrons and phonons couple in a material. While density-functional theory (DFT) typically...

<p>Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase...

<p>This record presents a first-principles oxygen K-edge X-ray absorption spectroscopy (XAS) dataset for the Ni-rich layered cathode material NMC811...

<p>Lithium halides with the general formula Li_xM_yX₆}, where M indicates metal ions and X halide anions...

<p>These are the data used in the manuscript titled "First–principles spin–lattice coupling from downfolded electron–phonon interaction" The abstract of...