Related papers: Band structure diagram paths based on crystallogra…
Recent trends of ab initio studies and progress in methodologies for electronic structure calculations of strongly correlated electron systems are discussed. The interest for developing efficient methods is motivated by recent discoveries…
Intense light-matter interactions have revolutionized our ability to probe and manipulate quantum systems at sub-femtosecond time scales, opening routes to all-optical control of electronic currents in solids at petahertz rates. Such…
A new method (NM) for filtering three-dimensional reconstructed densities is proposed. The algorithm is tested with simulated spectra and employed to study the electronic structure of the rare-earth compound LaB6. For this system, momentum…
Convergent-beam electron diffraction (CBED) is a well-established probe for spatial symmetries of crystalline samples, mainly exploiting the well-defined mapping between the diffraction groups (symmetry group of CBED patterns) and the…
We show, for the first time, how to calculate photonic band structures for metals and other dispersive systems using an efficient Order N scheme. The method is applied to two simple periodic metallic systems where it gives results in close…
We show how arbitrary unit cells of periodic materials can be represented as graphs whose nodes represent atoms and whose weighted edges represent tunneling connections between atoms. Further, we present methods to calculate the band…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…
We have developed a first-principles method to calculate the electron-phonon coupling for specific modes and q-points in the Brillouin Zone for crystalline organic semiconductors. Using the obtained coupling strengths, we propose an…
We introduce the electronic structure factor as a phase-sensitive contribution to diffraction that directly encodes the properties of the occupied-band wave functions. In the one-dimensional SSH model, $F_{\mathrm{cond}}$ is governed by the…
Here, we study the surface electronic structure of 1T-VSe2 by means of angle resolved photoemission spectroscopy and uncover a dispersion-less emission located in the vicinity of the Fermi level. Its crystal momentum dependency reveals that…
Before assessing the suitability of a semiconductor for specific applications, the first question to ask is whether it possesses a direct or indirect band gap. This distinction is fundamental, as the operation of devices such as…
A mismatch of atomic registries between single-layer transition metal dichalcogenides (TMDs) in a two dimensional van der Waals heterostructure produces a moir\'e superlattice with a periodic potential, which can be fine-tuned by…
Crystallographic space group symmetry (CPGS) such as polar and nonpolar crystal classes have long been known to classify compounds that have spin-orbit-induced spin splitting. While taking a journey through the Brillouin Zone (BZ) from one…
Nodal line semimetals feature topologically protected band crossings between the bulk valence and conduction bands that extend along a finite dimension in the form of a line or a loop. While ZrSiS and similar materials have attracted…
Phase reconstruction is important in transmission electron microscopy for structural studies. We describe electron Fourier ptychography and its application to phase reconstruction of both radiation-resistant and beam-sensitive materials. We…
The k-filtering/wave telescope method has been successfully applied to the four-spacecraft measurements from Cluster II and MMS, revealing the four-dimensional power spectral density $\textrm{PSD}(\omega, \mathbf k)$. As the number of…
The band structures of the periodic nanotube junctions are investigated by the effective mass theory and the tight binding model. The periodic junctions are constructed by introducing pairs of a pentagonal defect and a heptagonal defect…
We have studied the electronic band properties of 2H-SiC and 4H-SiC silicon carbide polytypes. The structures of the electronic bands and density of state (DOS) using ab initio Density Functional Theory (DFT) were calculated for the first…
Tuning the electronic structures of two-dimensional (2D) material-based heterostructures is of crucial importance for their use in functional next-generation electronics. Here, through angle-resolved photoemission spectroscopy with…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…