22 datasets found

<p>Spin-wave excitations are fundamental to understanding the behavior of magnetic materials and hold promise for future information and communication technologies. Yet,...

Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global...

We introduce HP, an implementation of density-functional perturbation theory, designed to compute Hubbard parameters (on-site U and inter-site V) in the framework of DFT+U and...

The quantum effect of light nuclei in materials is usually considered as lattice vibration and zero-point motion (ZPM) from an ab initio perspective. Here we start from...

Resonant inelastic X-ray scattering (RIXS) can probe localized excitations at selected atoms in materials, including particle-hole transitions from valence to the conduction...

A major challenge in first-principles high-throughput materials simulations is automating the selection of parameters used by simulation codes in a way that robustly ensures...

A major challenge in first-principles high-throughput materials simulations is automating the selection of parameters used by simulation codes in a way that robustly ensures...

The magnetic, noncollinear parametrization of Dudarev's DFT+U method is generalized to fully-relativistic ultrasoft pseudopotentials. We present the definition of the DFT+U...

Seven imidazolium-based ionic liquids (ILs) with different anions and cations were investigated as catholytes for the CO₂ electrocatalytic reduction to CO over silver. A...

Spin Hall effect (SHE) plays a critical role in spintronics since it can convert charge current to spin current. Using state-of-the-art ab initio calculations including...

The conversion efficiency from charge current to spin current via spin Hall effect is evaluated by the spin Hall ratio (SHR). Through state-of-the-art ab initio calculations...

Using density functional theory calculations with spin-orbit coupling (SOC), we report on the temperature-dependent thermodynamical properties of Pb: electrical resistivity,...

The nature of the gap observed at the zone border in the spin excitation spectrum of CrI₃ quasi-two-dimensional single crystals is still controversial. We perform...

In this work, we systematically evaluate the accuracy in band gap prediction of range-separated hybrid functionals on a large set of semiconducting and insulating materials and...

This record contains three datasets and the scripts used to generate figures in "Expanding density-correlation machine learning representations for anisotropic coarse-grained...

We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. We determine mixing parameters by...

Recent neutron-diffraction experiments in honeycomb CrI₃ quasi-2D ferromagnets have evinced the existence of a gap at the Dirac point in their spin-wave spectra. The existence...

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of...

The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the...

Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this...