Related papers: Band structure diagram paths based on crystallogra…
A considerable challenge is faced by researchers wishing to identify the propagation vector(s) associated with a magnetic structure or a lattice distortion from powder diffraction data, due to the severe destruction of information by powder…
We present a method for efficiently enumerating all allowed, topologically distinct, electronic band structures within a given crystal structure. The algorithm applies to crystals with broken time-reversal, particle-hole, and chiral…
Electronic band structure for electrons bound on periodic minimal surfaces is differential-geometrically formulated and numerically calculated. We focus on minimal surfaces because they are not only mathematically elegant (with the surface…
Electronic band structure (BS) and crystal structure are the two complementary identifiers of solid state materials. While convenient instruments and reconstruction algorithms have made large, empirical, crystal structure databases…
The conventional theory of solids is well suited to describing band structures locally near isolated points in momentum space, but struggles to capture the full, global picture necessary for understanding topological phenomena. In part of a…
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…
An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a "single" (i.e. common to all points in the…
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.…
Predicting electronic band structures from crystal structures is crucial for understanding structure-property correlations in materials science. First-principles approaches are accurate but computationally intensive. Recent years, machine…
The band structures of bulk transition metal dichalcogenides ReS2 and ReSe2 are presented, showing the complicated nature of the interband transitions in these materials, with several close-lying band gaps. Three-dimensional plots of…
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…
The efforts of this Note are aimed at understanding various phenomena in digital space that are incomplete and difficult to define, and to translate them into language from research fields that are based on existing large-scale experimental…
In this paper, the 2D band structure of a mixed-mode metamaterial resonator array for in-plane waves is investigated. The band structure in the interior and on the boundary of the irreducible Brillouin zone as well as 1D dispersion diagrams…
Topological phases of noninteracting particles are distinguished by global properties of their band structure and eigenfunctions in momentum space. On the other hand, group theory as conventionally applied to solid-state physics focuses…
The electronic band structure of Bi is calculated using state of the art electronic structure methods, including density functional theory and G$_0$W$_0$ quasiparticle approximations. The delicate ordering of states at the L point of the…
We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis…
The link between chemical orbitals described by local degrees of freedom and band theory, which is defined in momentum space, was proposed by Zak several decades ago for spinless systems with and without time-reversal in his theory of…
We report a comprehensive study of the electronic structure of CeCoGe$_3$ throughout the entire Brillouin zone in the non-magnetic regime using angle-resolved photoemission spectroscopy (ARPES). The electronic structure agrees in large part…
Photonic crystals (PhCs) are periodic dielectric structures that exhibit unique electromagnetic properties, such as the creation of band gaps where electromagnetic wave propagation is inhibited. Accurately predicting dispersion relations,…
Previously reported formulation for electrons on curved periodic surfaces is used to analyze the band structure of an electron bound on the gyroid surface (the only triply-periodic minimal surface that has screw axes). We find that an…