Related papers: Brillouin zone unfolding of Complex Bands in a nea…
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…
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…
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 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 introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent…
Systematic and automatic calculations of the electronic band structure are a crucial component of computationally-driven high-throughput materials screening. An algorithm, for any crystal, to derive a unique description of the crystal…
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…
When two topologically trivial and nontrivial systems are brought together, a localized energy state is formed at the interface. For crystalline quantum and classical systems, their topology can be determined by studying the eigenmode…
We develop a mathematical and numerical framework for studying evanescent waves in subwavelength band gap materials. By establishing a link between the complex Brillouin zone and various Hermitian and non-Hermitian phenomena, including…
We describe an easy-to-implement technique that allows for a complete experimental characterization of sub-wavelength diameter tapered optical fibers. Our method is based on a direct and fast numerical analysis of the backward Brillouin…
Noncentrosymmetric superconductors can support flat bands of zero-energy surface states in part of their surface Brillouin zone. This requires that they obey time-reversal symmetry and have a sufficiently strong triplet-to-singlet-pairing…
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…
A prototypical model of a one-dimensional metallic monatomic solid containing noninteracting electrons is studied, where the argument of the cosine potential energy periodic with the lattice contains the first reciprocal lattice vector G1 =…
In spatially periodic Hermitian systems, such as electronic systems in crystals, the band structure is described by the band theory in terms of the Bloch wave functions, which reproduce energy levels for large systems with open boundaries.…
We develop a new envelope-function formalism to describe electrons in slowly-varying inhomogeneously strained semiconductor crystals. A coordinate transformation is used to map a deformed crystal back to geometrically undeformed structure…
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…
To realize band structures with non-trivial topological properties in an optical lattice is an exciting topic in current studies on ultra cold atoms. Here we point out that this lofty goal can be achieved by using a simple scheme of shaking…
Rules are given for determining special directions in the Brillouin zone which optimize the descrip-tion of various physical quantities with Gamma1 type symmetry. We consider the cubic, hexagonal, tetragonal and trigonal (e.g. Bi) lattice.…
We present an algorithm for the determination of the local symmetry group for arbitrary k-points in 3D Brillouin zones. First, we test our implementation against tabulated results available for standard high-symmetry points (given by…