Related papers: Unfolding first-principles band structures
Hyperuniform materials, characterized by their suppressed density fluctuations and vanishing structure factors as the wave number approaches zero, represent a unique state of matter that straddles the boundary between order and randomness.…
We show that supersymmetry is a simple but powerful tool to exactly solve quantum mechanics problems. Here, the supersymmetric approach is used to analyse a quantum system with periodic P\"oschl-Teller potential, and to find out the exact…
We show that the results of photoemission and inverse photoemission experiments on bulk copper can be quantitatively described within band-structure theory, with no evidence of effects beyond the single-quasiparticle approximation. The well…
Collider data must be corrected for detector effects ("unfolded") to be compared with many theoretical calculations and measurements from other experiments. Unfolding is traditionally done for individual, binned observables without…
Maximally-localized Wannier functions (MLWFs) are a powerful and broadly used tool to characterize the electronic structure of materials, from chemical bonding to dielectric response to topological properties. Most generally, one can…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
We present a two-step method specifically tailored for band structure calculation of the small-angle moir\'{e}-pattern materials which contain tens of thousands of atoms in a unit cell. In the first step, the self-consistent field…
Complex periodic structures inherit spectral properties from the constituent parts of their unit cells, chiefly their spectral band gaps. Exploiting this intuitive principle, which is made precise in this work, means spectral features of…
The ``band-structure'' of a disordered stripe array is computed and compared, at a qualitative level, to angle resolved photoemission experiments on the cuprate high temperature superconductors. The low-energy states are found to be…
First-principles calculations were performed to investigate the electronic structure of two-dimensional (2-D) Ge, Sn, and Pb without and with the presence of an external electric field in combination with spin-orbit coupling. Tight-binding…
Spatial point patterns are a commonly recorded form of data in ecology, medicine, astronomy, criminology, epidemiology and many other application fields. One way to understand their second order dependence structure is via their spectral…
We propose a simple first-principles method to describe propagation of tightly bound excitons. By viewing the exciton as a composite object (an effective Frenkel exciton in Wannier orbitals), we define an exciton kinetic kernel to…
We propose a method to directly visualize the photonic band-structure of micron size photonic crystals using wide angle spectroscopy. By extending Fourier Imaging Spectroscopy sensitivity into the infrared range we have obtained accurate…
Cladding structures of photonic band-gap fibers often have air-holes of non-circular shape and, typically, close-to-hexagonal air holes with curved corners are observed. We study photonic band-gaps in such structures by aid of a…
A theory of light propagation through one-dimensional photonic crystals and deterministic aperiodic structures, including quasicrystals, based on doped quantum-well structures has been developed. The resonant Bragg condition, leading to the…
The formalism of the scattering matrix is applied to describe the transmission properties of multilayered structures with deep variations of the refractive index and arbitrary arrangements of the layers. We show that there is an exact…
We explore the band structure and ballistic electron transport in twisted bilayer $\textrm{MoS}_2$ using Density Functional Theory (DFT). The sphagetti like bands are unfolded to generate band structures in the primitive unit cell of the…
First-principles calculation of nonlinear magneto-optical effects has become an indispensable tool to reveal the geometric and topological nature of electronic states and to understand light-matter interactions. While intriguingly rich…
The transfer-matrix methodology is used to solve linear systems of differential equations, such as those that arise when solving Schr\"odinger's equation, in situations where the solutions of interest are in the continuous part of the…
Photonic band structure of metal-dielectric and semiconductor-dielectric layered structures are studied in the presence of a strong absorption. It is shown that absorption can enlarge some gaps by as much as 50%.