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 (29)
- Electric Field Effect in Atomically Thin Carbon Films
- The electronic properties of graphene
- Two-Dimensional Gas of Massless Dirac Fermions in Graphene
- Experimental Observation of Quantum Hall Effect and Berry's Phase in Graphene
- Two Dimensional Atomic Crystals
- Maximally-localized generalized Wannier functions for composite energy bands
- Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
- Maximally-localized Wannier functions for entangled energy bands
- Interface induced high temperature superconductivity in single unit-cell FeSe films on SrTiO3
- Phase Diagram and High Temperature Superconductivity at 65 K in Tuning Carrier Concentration of Single-Layer FeSe Films
- Interface-induced superconductivity and strain-dependent spin density wave in FeSe/SrTiO3 thin films
- Photocurrent imaging and efficient photon detection in a graphene transistor
- Electronic Origin of High Temperature Superconductivity in Single-Layer FeSe Superconductor
- Origins of anomalous electronic structures of epitaxial graphene on silicon carbide
- Unfolding first-principles band structures
- Band Structure and Quantum Conductance of Nanostructures from Maximally-Localized Wannier Functions: The Case of Functionalized Carbon Nanotubes
- On the electronic structure of silicene on Ag substrate: strong hybridization effects
- Epitaxial graphene on SiC(0001): More than just honeycombs
- Do Transition Metal Substitutions Dope Carriers in Iron Based Superconductors?
- Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO (001): a first-principles study
- Unfolding method for the first-principles LCAO electronic structure calculations
- The interfacial effects on the spin density wave in FeSe/SrTiO3 thin film
- 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
- Can disorder alone destroy the eg' hole pockets of NaxCoO2? A Wannier function based first-principles method for disordered systems
- A general group theoretical method to unfold band structures and its application
- Fermi-Suface Evolution by Transition-metal Substitution in the Iron-based Superconductor LaFeAsO
- Electronic structure and self energies of randomly substituted solids using density functional theory and model calculations
Cited by in corpus (8)
- Evidence of large polarons in photoemission band mapping of the perovskite semiconductor CsPbBr
- Electronic state unfolding for plane waves: energy bands, Fermi surfaces and spectral functions
- Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals
- Phonon Unfolding: A program for unfolding phonon dispersions of materials
- Band structure and charge doping effects of potassium-adsorbed FeSe/SrTiO3 system
- Calculation of 2D electronic band structure using matrix mechanics
- KPROJ: A Program for Unfolding Electronic and Phononic Bands
- LaO as a candidate substrate for realizing superconductivity in FeSe epitaxial film