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 (9)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• 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
• 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
• 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
• Brillouin zone unfolding of Complex Bands in a nearest neighbour Tight Binding scheme

Cited by in corpus (7)

• 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
• Quantum Unfolding: A program for unfolding electronic energy bands of materials
• First-principles study of magnetic frustration in FeSe epitaxial films on SrTiO${}_3$