Related papers: Band Unfolding via the Quadratic Pseudospectrum
Band structure unfolding is a key technique for analyzing and simplifying the electronic band structure of large, internally distorted supercells that break the primitive cell's translational symmetry. In this work, we present an efficient…
The band-unfolding method is widely used to calculate the effective band structures of a disordered system from its supercell model. The unfolded band structures show the crystallographic symmetry of the underlying structure, where the…
Complex band structure generalizes conventional band structure by also considering wavevectors with complex components. In this way, complex band structure describes both the bulk-propagating states from conventional band structure and the…
A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The…
Although topological band theory has been used to discover and classify a wide array of novel topological phases in insulating and semi-metal systems, it is not well-suited to identifying topological phenomena in metallic or gapless…
Although real materials are finite in size, electronic structure theory is built on the assumption of infinitely large solid, which led to a longstanding controversy: where is the vacuum level? Here, we introduce an analytic real-space…
The electronic band structure, describing the periodic dependence of electronic quantum states on lattice momentum in reciprocal space, is a fundamental concept in solid-state physics. However, it's only well-defined for static nuclei. To…
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…
Band structure analysis is central to understanding wave propagation in periodic media; however, it becomes challenging in open systems owing to energy leakage. Photonic crystal (PhC) slabs exemplify such systems, featuring periodicity in…
Unfolding the band structure of a supercell to a normal cell enables us to investigate how symmetry breakers such as surfaces and impurities perturb the band structure of the normal cell. We generalize the unfolding method, originally…
We revisit the problem that relevant parts of bandstructures for a given cell choice can reflect exact or approximate higher symmetries of subsystems in the cell and can therefore be significantly simplified by an unfolding procedure that…
In the research of the topological band phases, the conventional wisdom is to start from the crystalline translational symmetry systems. Nevertheless, the translational symmetry is not always a necessary condition for the energy bands. Here…
Topological materials are quantum materials with nontrivial ground-state entanglement that are irremovable so long as certain rules, like invariance under symmetries and the existence of an energy gap, are respected. They showcase…
Unfolding of a supercell band structure into a primitive Brillouin zone is important for understanding implications of structural distortions, disorder, defects, solid solutions on materials electronic structure. Necessity of the band…
Space group theory is pivotal in the design of nanophotonics devices, enabling the characterization of periodic optical structures such as photonic crystals. The aim of this study is to extend the application of nonsymmorphic space groups…
Understanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community. Prior models have been limited to simplified bands and/or scattering models. In this study, we apply more…
Flat bands - single-particle energy bands - in tight-binding networks have attracted attention due to the presence of macroscopic degeneracies and their extreme sensitivity to perturbations. This makes them natural candidates for emerging…
In crystalline solids, disorder breaks translational symmetry and obscures k-resolved Bloch states, limiting an accurate description of wavefunction-based observables. In this work, we present a method that unfolds not only the band…
We present mathematical theory for understanding the transmission spectra of heterogeneous materials formed by generalised Fibonacci tilings. Our results, firstly, characterise super band gaps, which are spectral gaps that exist for any…
We aim to characterise the spectral distributions of bi-infinite, semi-infinite, and finite aperiodic one-dimensional arrays of subwavelength resonators, constructed by sampling from a finite library of building blocks. By adopting the…