Related papers: Unfolding of the electronic structure through the …
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…
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 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 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 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…
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…
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…
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…
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,…
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…
Motivated by the studies of the superconducting pairing states in the iron-based superconductors, we analyze the effects of Brillouin zone folding procedure from a space group symmetry perspective for a general class of materials with 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…
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…
Considered are eighty sets of layer groups, each set consisted of four groups: ordinary single and double, and gray single and double layer group. Structural properties of layer groups (factorization onto cyclic subgroups and existence of…
While the methodology of band structure unfolding has appeared in several publications, the original derivations of the unfolding formulas can be considerably simplified by using the $k$-projection method. In this work, more transparent…
Making use of a unified approach to certain classes of induced representations, we establish here a number of detailed spectral theoretic decomposition results. They apply to specific problems from non-commutative harmonic analysis, ergodic…
The electronic properties in a solid depend on the specific form of the wave-functions that represent the electronic states in the Brillouin zone. Since the discovery of topological insulators, much attention has been paid to the…
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…
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…
We construct an efficient momentum space approach to the superconductivity in quasiperiodic multilayer systems. To this end, we extend the Brillouin zone (BZ) folding method to the superconducting (SC) phases by formulating the gap equation…