A general group theoretical method to unfold band structures and its application

Abstract

We present a general method to unfold energy bands of supercell calculations to primitive Brillouin zone using group theoretical techniques, where an isomorphic factor group is introduced to connect the primitive translation group with the supercell translation group via a direct product. Originating from the translation group symmetry, our method gives an uniform description of unfolding approaches based on various basis sets, and therefore, should be easy to implement in both tight-binding model and existing ab initio code packages using different basis sets. This makes the method applicable to a variety of problems involving the use of supercells, such as defects, disorder, and interfacial reconstructions. As a realistic example, we calculate electronic properties of an monolayer FeSe on SrTiO${}_3$ in checkerboard and collinear antiferromagnetic spin configurations, illustrating the potential of our method.

New Journal of Physics (in press)

References in corpus (20)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• 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
• 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
• Bi-collinear antiferromagnetic order in the tetragonal $\alpha$-FeTe
• 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?
• Recovering hidden Bloch character: Unfolding Electrons, Phonons, and Slabs
• Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO${}_3$ (001): a first-principles study
• Effects of charge doping and constrained magnetization on the electronic structure of an FeSe monolayer
• One-Fe versus Two-Fe Brillouin Zone of Fe-Based Superconductors: Creation of the Electron Pockets via Translational Symmetry Breaking
• 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
• Brillouin zone unfolding of Complex Bands in a nearest neighbour Tight Binding scheme

Cited by in corpus (14)

• Layer k-projection and unfolding electronic bands at interfaces
• Mode-decomposition based on crystallographic symmetry in the band-unfolding method
• Unfolding of the electronic structure through the induced representations of space groups: Application to Fe-based superconductors
• Efficient method for calculating Raman spectra of solids with impurities and alloys and its application to two-dimensional transition metal dichalcogenides
• Valley filtering effect of phonons in graphene with a grain boundary
• Brillouin zone unfolding method for effective phonon spectra
• Bloch's theorem in orbital-density-dependent functionals: Band structures from Koopmans spectral functionals
• Quantum Unfolding: A program for unfolding electronic energy bands of materials
• First-principles study of magnetic frustration in FeSe epitaxial films on SrTiO${}_3$
• Decomposition and embedding in the stochastic $GW$ self-energy
• Band structure and charge doping effects of potassium-adsorbed FeSe/SrTiO3 system
• Staggered FeSe Monolayer on SrTiO${}_3$ (110) surface
• Cu-Doped KCl folded and unfolded band structure and optical properties studied by DFT calculations
• Symmetry-dependent antiferromagnetic proximity effects on valley splitting