Quantum Unfolding: A program for unfolding electronic energy bands of materials
arXiv:1403.0634 · doi:10.1016/j.cpc.2014.12.009
Abstract
We present Quantum Unfolding, a Fortran90 program for unfolding first-principles electronic energy bands. It unfolds energy bands accurately by handling the Fourier components of Bloch wavefunctions, which are reconstructed from Wannier functions from Wannier90. Due to the wide application of Wannier90 package and the possibility of focusing only on the most important energy bands, the present code works very conveniently.
References in corpus (10)
- Electric Field Effect in Atomically Thin Carbon Films
- The electronic properties of graphene
- Two Dimensional Atomic Crystals
- Origins of anomalous electronic structures of epitaxial graphene on silicon carbide
- Unfolding first-principles band structures
- Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO (001): a first-principles study
- Effects of charge doping and constrained magnetization on the electronic structure of an FeSe monolayer
- Existence, character and origin of surface-related bands in the high temperature iron pnictide superconductor BaFe_{2-x}Co_{x}As_{2}
- Effective doping and suppression of Fermi surface reconstruction via Fe vacancy disorder in KxFe2-ySe2
- A general group theoretical method to unfold band structures and its application