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Orbital-resolved DFT+U for molecules and solids
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... -
On-site and inter-site Hubbard corrections in magnetic monolayers: The case o...
Hubbard-corrected density-functional theory has proven to be successful in addressing self-interaction errors in 3D magnetic materials. However, the effectiveness of this... -
A complementary screening for quantum spin Hall insulators in 2D exfoliable m...
Quantum spin Hall insulators (QSHIs) are a class of topological materials that has been extensively studied during the past decade. One of their distinctive features is the... -
Range-separated hybrid functionals for accurate prediction of band gaps of ex...
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... -
Noncollinear DFT+U and Hubbard parameters with fully-relativistic ultrasoft p...
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... -
Enhanced spin Hall ratio in two-dimensional III-V semiconductors
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... -
First-principles study of the gap in the spin excitation spectrum of the CrI₃...
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... -
Magnon-phonon interactions enhance the gap at the Dirac point in the spin-wav...
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... -
Two-component density functional theory study of quantized muons in solids
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... -
HP - A code for the calculation of Hubbard parameters using density-functiona...
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... -
One-shot approach for enforcing piecewise linearity on hybrid functionals: ap...
We present an efficient procedure for constructing nonempirical hybrid functionals to accurately predict band gaps of extended systems. We determine mixing parameters by... -
Understanding imidazolium-based ionic liquids role in the CO₂ electroreductio...
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... -
Electron energy loss spectroscopy of bulk gold with ultrasoft pseudopotential...
The implementation of ultrasoft pseudopotentials into time-dependent density-functional perturbation theory is detailed for both the Sternheimer approach and the... -
turboMagnon - A code for the simulation of spin-wave spectra using Liouville-...
We introduce turboMagnon, an implementation of the Liouville-Lanczos approach to linearized time-dependent density-functional theory, designed to simulate spin-wave spectra in... -
Probing magnetic orbitals and Berry curvature with circular dichroism in reso...
Resonant inelastic X-ray scattering (RIXS) can probe localized excitations at selected atoms in materials, including particle-hole transitions from valence to the conduction...
