Related papers: Band Unfolding Made Simple
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…
Modern computing facilities grant access to first-principles density-functional theory study of complex physical and chemical phenomena in materials, that require large supercell to properly model the system. However, supercells are…
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…
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…
Band theory provides the foundation for understanding electronic structure in crystalline materials, but its reliance on exact translational symmetry limits its applicability to systems with defects, disorder, incommensurate modulations, or…
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…
We propose a novel periodicity-free unfolding method of the electronic energy spectra. Our new method solves a serious problem that calculated electronic band structure strongly depends on the choice of the simulation cell, i.e.,…
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…
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…
Complex bands $\vec{k}^{\perp}(E)$ in a semiconductor crystal, along a general direction $\vec{n}$, can be computed by casting Schr\"odinger's equation as a generalized polynomial eigenvalue problem. When working with primitive lattice…
We introduce a program named KPROJ that unfolds the electronic and phononic band structure of materials modeled by supercells. The program is based on the $\textit{k}$-projection method, which projects the wavefunction of the supercell onto…
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…
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 describe procedures to obtain the electronic structure of disordered systems using either tight binding like models or quite directly from ab inito density functional band structure calculations. The band structure is calculated using…
Supercells are often used in ab initio calculations to model compound alloys, surfaces and defects. One of the main challenges of supercell electronic structure calculations is to recover the Bloch character of electronic eigenstates…
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…
The supercell approach enables us to treat the electronic structure of defective crystals, but the calculated energy bands are too complicated to understand or to compare with angle-resolved photoemission spectra because of inevitable zone…
Layers of two-dimensional materials arranged at a twist angle with respect to each other lead to enlarged unit cells with potentially strongly altered band structures, offering a new arena for novel and engineered many-body ground states.…
Thermal properties are of great interest in modern electronic devices and nanostructures. Calculating these properties is straightforward when the device is made from a pure material, but problems arise when alloys are used. Specifically,…
We propose a new unfolding scheme to analyze energy spectra of complex large-scale systems which are inherently of multi-periodicity. Considering twisted bilayer graphene (tBLG) as an example, we first show that the conventional unfolding…