Related papers: Band structure diagram paths based on crystallogra…

Machine-learning models are capable of capturing the structure-property relationship from a dataset of computationally demanding ab initio calculations. Over the past two years, the Organic Materials Database (OMDB) has hosted a growing…

Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…

It is difficult to intuit how electronic structure features$-$such as band gap magnitude, location of band extrema, effective masses, etc.$-$arise from the underlying crystal chemistry of a material. Here we present a strategy to distill…

Structural and electronic properties of zinc blende TlxIn(1-x)N alloy have been evaluated from first principles. The band structures have been obtained within the density functional theory (DFT), the modified Becke-Johnson (MBJLDA) approach…

The first-principles band theory paradigm has been a key player not only in the process of discovering new classes of topologically interesting materials, but also for identifying salient characteristics of topological states, enabling…

The electronic structure of $p$-type doped \BiTe is studied by angle resolved photoemission spectroscopy (ARPES) to experimentally confirm the mechanism responsible for the high thermoelectric figure of merit. Our ARPES study shows that the…

Superconductivity induced structures in the electronic Raman spectra of high-Tc superconductors are computed using the results of ab initio LDA-LMTO three-dimensional band structure calculations via numerical integrations of the mass…

We introduce a novel gauge-invariant, quantized interband index in two-dimensional (2D) multiband systems. It provides a bulk topological classification of a submanifold of parameter space (e.g., an electron valley in a Brillouin zone), and…

We investigate optimal band structures in band-converged systems to achieve high zT using numerical calculations based on a virtual spectral conductivity model. We consider a two parabolic band system, in which multiple band parameters can…

Crystallographic symmetries enforcing band touchings (BTs) in the Brillouin zone (BZ) have been utilized to classify and predict the topological semimetals. Though the early proposed topological semimetals contain isolated nodal points in…

In crystalline systems with a superstructure, the electron dispersion can form a nontrivial covering of the Brillouin zone. It is proved that the number of sheets in this covering and its monodromy are topological invariants under ambient…

The generalized Brillouin zones (GBZs) are integral in the analysis of non-Hermitian band structures. Conventional wisdom suggests that the GBZ should be connected, where each point can be indexed by the real part of the wavevector, similar…

The band structure of a crystal may have points where two or more bands are degenerate in energy and where the geometry of the Bloch state manifold is singular, with consequences for material and transport properties. Ultracold atoms in…

We demonstrate from a fundamental perspective the physical and mathematical origins of band warping and band non-parabolicity in electronic and vibrational structures. Remarkably, we find a robust presence and connection with pairs of…

As a second part of a previous paper, here the calculated electronic band structure of ideal Pt(100) and Pt(110) surfaces, studied using density functional theory and the empirical tight-binding method, is presented. A detailed discussion…

A Python program for calculating the metrics necessary to perform information-theory based symmetry classifications and quantifications of transmission electron diffraction spot patterns is introduced. It is the first of its kind, in that…

As a promising approach for optical nonreciprocity without magnetic materials, optomechanically induced nonreciprocity has great potential for all-optical controllable isolators and circulators on chips. However, as a very important issue…

The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…

We develop a numerical Brillouin-zone integration scheme for real-time propagation of electronic systems with time-dependent density functional theory. This scheme is based on the decomposition of a large simulation into a set of small…

In two-dimensional materials electronic band contacts often give non-trivial contribution to materials topological properties. Besides band contacts at high-symmetry points (HSP) in the Brillouin zone (BZ), like those in graphene, there are…