Band Unfolding Made Simple

Abstract

We present a simple view on band unfolding of the energy bands obtained from supercell calculations. It relies on the relationship between the local density of states in reciprocal space (qLDOS) and the fully unfolded band structure. This provides an intuitive and valid approach not only for periodic, but also for systems with no translational symmetry. By refolding into the primitive Brillouin zone of the pristine crystal we recover the conventional unfolded bands. We implement our algorithm in the SIESTA package and apply it to defects on Si and graphene.

arXiv comment8 pages, 10 figures

References in corpus (18)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Magic-angle graphene superlattices: a new platform for unconventional superconductivity
• Tuning superconductivity in twisted bilayer graphene
• Efficient implementation of a van der Waals density functional: Application to double-wall carbon nanotubes
• An exchange functional that tests the robustness of the plasmon description of the van der Waals density functional
• Unfolding first-principles band structures
• Numerical studies of confined states in rotated bilayers of graphene
• Pressure dependence of the magic twist angle in graphene superlattices
• Electronic and structural characterization of divacancies in irradiated graphene
• Recovering hidden Bloch character: Unfolding Electrons, Phonons, and Slabs
• Electronic Structures of Black Phosphorus Studied by Angle-resolved Photoemission Spectroscopy
• Layer k-projection and unfolding electronic bands at interfaces
• Unfolding the band structure of disordered solids: from bound states to high-mobility Kane fermions
• Adsorption of Hydrogen in Graphene without Band Gap Opening at the Dirac Point
• Large and realistic models of Amorphous Silicon
• Pressure induced magnetism in rotated graphene bilayers
• Emergence of Flat-Band Magnetism and Half-Metallicity in Twisted Bilayer Graphene

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• Scaling theory of wave confinement in classical and quantum periodic systems
• Band unfolding with a general transformation matrix: from code implementation to interpretation of photoemission spectra
• Cu-Doped KCl folded and unfolded band structure and optical properties studied by DFT calculations
• Critical analysis of the response function in low dimensional materials