Related papers: Band structure diagram paths based on crystallogra…
The electronic band structure of GaTe has been calculated by numerical atomic orbitals density-functional theory, in the local density approximation. In addition, the valence-band dispersion along various directions of the GaTe Brillouin…
The electronic structure of epitaxial single-layer MoS$_2$ on Au(111) is investigated by angle-resolved photoemission spectroscopy, scanning tunnelling spectroscopy, and first principles calculations. While the band dispersion of the…
The topology of the electronic band structure of solids can be described by its Berry curvature distribution across the Brillouin zone. We theoretically introduce and experimentally demonstrate a general methodology based on the measurement…
Data-driven methodologies for designing new materials are developing apace, yet advances for organic crystals have been infrequent. For organic crystals, the need to predict solid-state electronic properties from molecular structure alone…
Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in…
The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a simple, robust, efficient and highly parallelizable method for constructing localized orbitals from a set of…
We have performed high-resolution angle-resolved photoemission spectroscopy (ARPES) on trigonal tellurium consisting of helical chains in the crystal. Through the band-structure mapping in the three-dimensional Brillouin zone, we found a…
Crystalline semimetals with certain space group symmetries may possess unusual electronic structure topology, distinct from the conventional Weyl and Dirac semimetals. Characteristic property of these materials is the existence of…
Topological semimetals are under intensive theoretical and experimental studies. The first step of these studies is always the theoretical (numerical) predication of one of several candidate materials, starting from first principles. In…
In this paper, we present a new approach for the exact calculation of band structure in one-dimensional periodic media, such as photonic crystals and superlattices, based on the recently reported differential transfer matrix method (DTMM).…
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 propose a new method to compute band structures of dispersive photonic crystals. It can treat arbitrarily frequency-dependent, lossy or lossless materials. The band structure problem is first formulated as the eigenvalue problem of an…
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…
Motivated by new capabilities to realise artificial gauge fields in ultracold atomic systems, and by their potential to access correlated topological phases in lattice systems, we present a new strategy for designing topologically…
Band structure analysis is central to understanding wave propagation in periodic media; however, it becomes challenging in open systems owing to energy leakage. Photonic crystal (PhC) slabs exemplify such systems, featuring periodicity in…
We present an online graphical pattern search tool for electronic band structure data contained within the Organic Materials Database (OMDB) available at https://omdb.diracmaterials.org/search/pattern. The tool is capable of finding…
We introduce the stochastic band structure, a method giving the dispersion relation for waves propagating in periodic media or along waveguides, and subject to material loss or radiation damping. Instead of considering an explicit or…
So far, it represents a challenging task to reproduce angle-resolved photoelectron (ARPES) spectra of epitaxial silicene by first-principles calculations. Here, we report on the resolution of the previously controversial issue related to…
Electronic band structures in solids stem from a periodic potential reflecting the structure of either the crystal lattice or an electronic order. In the stoichiometric ruthenate Ca$_3$Ru$_2$O$_7$, numerous Fermi surface sensitive probes…
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…