Related papers: Unfolding first-principles band structures
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…
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…
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…
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…
We present Quantum Unfolding, a Fortran90 program for unfolding first-principles electronic energy bands. It unfolds energy bands accurately by handling the Fourier components of Bloch wavefunctions, which are reconstructed from Wannier…
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…
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…
Understanding and predicting the properties of solid-state materials from first-principles has been a great challenge for decades. Owing to the recent advances in quantum technologies, quantum computations offer a promising way to achieve…
Wannier functions provide a localized representation of spectral subspaces of periodic Hamiltonians, and play an important role for interpreting and accelerating Hartree-Fock and Kohn-Sham density functional theory calculations in quantum…
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…
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 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…
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…
A method to analyze optical transitions is developed by combining the Kubo-Greenwood formula with the unfolding method to construct an unfolded electronic band structure with optical transition weights, which allows us to investigate how…
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…
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…
One of the most remarkable characteristics of topological materials is that they have special surface states, which are determined by the topological properties of their bulk materials. The angle resolved photoemission spectroscopy (ARPES)…
Accurate band offsets are essential for predictive continuum modeling of nanostructures such as quantum wells and quantum dots formed in strained Si/Si1-xGex and Ge/Si1-xGex heterostructures. Experimental offset data for these systems…
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…