Related papers: Band structure diagram paths based on crystallogra…
Recent photoemission experiments on the Si(553)-Au reconstruction show a one-dimensional band with a peculiar ~1/4 filling. This band could provide an opportunity for observing large spin-charge separation if electron-electron interactions…
We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…
Leveraging our structure-adaptive topology optimization framework based on the integration of the photonic density of states over a frequency window for the TM polarization of light [see A. Bahulikar et al., arXiv:2411.09165 (2025)], we…
Electronic Structure Theory (EST) describes the behavior of electrons in matter and is used to predict material properties. Conventionally, this involves forming a Hamiltonian and solving the Schr\"odinger equation through discrete…
In this work, we derive some analytical properties of Berry's phase in one-dimensional quantum and classical crystals, also named Zak's phase, when computed with a Fourier basis. We show that Zak's phase can be divided in two terms: a…
Data mining is a recognized predictive tool in a variety of areas ranging from bioinformatics and drug design to crystal structure prediction. In the present study, an electronic structure implementation has been combined with structural…
We report the compositional dependence of the electronic band structure for a range of III-V alloys. Density functional theory with the PBE functional is insufficient to mimic the electronic gap energies at different symmetry points of the…
Discovering the underlying structure of a given graph is one of the fundamental goals in graph mining. Given a graph, we can often order vertices in a way that neighboring vertices have a higher probability of being connected to each other.…
Optical and transport properties of materials depend heavily upon features of electronic band structures in proximity to energy extrema in the Brillouin zone (BZ). Such features are generally described in terms of multi-dimensional…
The electronic band structure of crystals is generally influenced by the periodic arrangement of their constituent atoms. Specifically, the emerging two-dimensional (2D) layered structures have shown different band structures with respect…
The electronic energy band structure of strained and unstrained Si, Ge and SiGe alloys is examined in this work using thirty-level k.p analysis. The energy bands are at first obtained with ab initio calculations based on the…
The direct bandgap found in hexagonal germanium and some of its alloys with silicon allows for an optically active material within the group-IV semiconductor family with various potential technological applications. However, there remain…
In solid-state materials science, substantial efforts have been devoted to the calculation and modeling of the electronic band gap. While a wide range of ab initio methods and machine learning algorithms have been created that can predict…
We present a symmetry analysis of the trigonal band structure in graphene, elucidating the transformational properties of the underlying basis functions and the crucial role of time-reversal invariance. Group theory is used to derive an…
We present an ab initio study of the electronic stopping power of protons in copper over a wide range of proton velocities $v = 0.02-10~\mathrm{a.u.}$ where we take into account non-linear effects. Time-dependent density functional theory…
The three-dimensional (3D) electronic structure of the hidden order compound URu$_2$Si$_2$ in a paramagnetic phase was revealed using a 3D angle-resolved photoelectron spectroscopy where the electronic structure of the entire Brillouin zone…
The electronic structure including energy bands, band weights, and local density of states (LDOS) of interfaces between hexagonal (AB) and rhombohedral (ABC) graphite has been has been calculated. The full-potential local-orbital code…
An analytical formulation for the band structure and Bloch modes in elliptically birefringent magnetophotonic crystals is presented. The model incorporates both the effects of gyrotropy and linear birefringence generally present in…
Flat electronic bands enhance electron-electron interactions and give rise to correlated states such as unconventional superconductivity or fractional topological phases. However, most current efforts towards flat-band materials discovery…
The electronic properties of doped bilayer graphene in presence of bottom and top gates have been studied and characterized by means of Density Functional Theory calculations. Varying independently the bottom and top gates it is possible to…