9 datasets found

Maximally localized Wannier functions (MLWFs) are widely used to construct first-principles tight-binding models that accurately reproduce the electronic structure of materials....

Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric...

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...

Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric...

The EPW (Electron-Phonon coupling using Wannier functions) software is a Fortran90 code that uses density-functional perturbation theory and maximally localized Wannier...

Transition metal dichalcogenides (TMDs) in the 1T polymorph are subject to a rich variety of periodic lattice distortions, often referred to as charge-density waves (CDWs) when...

Two-dimensional (2D) transition metal dichalcogenides (TMDs) exist in two polymorphs, referred to as 1T and 1H, depending on the coordination sphere of the transition metal...

The article presents a series of methods that boost the speed of Wannier interpolation by several orders of magnitude, as well as their implementation in the WannierBerri code....

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