Related papers: Why does silicon have an indirect band gap?
Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…
The electronic structure evolutions of few-layer black phosphorus (BP) under pressure shows a wealth of phenomena, such as the nonmonotonic change of direct gap at the {\Gamma} point, the layer-number dependence, and the distinct responses…
In this study, the structural, electronic and vibrational properties of thinnest possible Cadmium crystal are investigated by performing first-principle calculations. Total energy optimization and dynamic stability calculations reveal that…
Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…
We compute the electronic band structure and optical properties of boron arsenide using the relativistic quasiparticle self-consistent $GW$ approach, including electron-hole interactions through solution of the Bethe-Salpeter equation. We…
Understanding quasiparticle band structures of transition metal dichalcogenides (TMDs) is critical for technological advances of these materials for atomic layer electronics and photonics. Although theoretical calculations to date have…
The Coulomb repulsion, impeding electrons' motion, has an important impact on the charge dynamics. It mainly causes a reduction of the effective metallic Drude weight (proportional to the so-called optical kinetic energy), encountered in…
We predict the existence of new two dimensional silicon carbide nanostructure employing ab initio density-functional theory calculations. These structures are composed of tetragonal and hexagonal rings with C-C and Si-C bonds arranged in a…
We show, that in contrast to the free electron model (standard BCS model), a particular gap in the spectrum of multiband superconductors opens at some distance from the Fermi energy, if conduction band is composed of hybridized atomic…
This study investigates the impacts of structure and composition on the optical and electronic properties of a series of pyridinium-based bismuth iodide complexes. Organic substrates with various functional groups, such as 4-aminopyridine…
We present a theoretical analysis of electronic structure evolution in the group-IV alloy Ge$_{1-x}$Pb$_{x}$ based on density functional theory. For ordered alloy supercells we demonstrate the emergence of a singlet conduction band (CB)…
Chemical bonding and electronic structure of MgB2, a boron-based newly discovered superconductor, is studied using self-consistent band structure techniques. Analysis of the transformation of the band structure for the hypothetical series…
Several amorphous silicon structures were generated using a classical molecular dynamics (MD) protocol of melting and quenching with different quenching rates. An analysis of the calculated electronic properties of these structures revealed…
A theoretical investigation is made of the dispersion characteristics of plasmons in a two-dimensional periodic system of semiconductor (dielectric) cylinders embedded in a dielectric (semiconductor) background. We consider both square and…
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…
We use alchemical first order derivatives for the rapid yet robust prediction of band structures. The power of the approach is demonstrated for the design challenge of finding Al$_x$Ga$_{1-x}$As semiconductor alloys with large direct band…
The electronic properties of single-layer antimony are studied by a combination of first-principles and tight-binding methods. The band structure obtained from relativistic density functional theory is used to derive an analytic…
Van der Waals heterostructures formed by stacking different types of 2D materials are attracting increasing attention due to new emergent physical properties such as interlayer excitons. Recently synthesized atomically thin indium selenide…
We report on the formation and development of the photonic band gap in two-dimensional 8-, 10- and 12-fold symmetry quasicrystalline lattices of low index contrast. Finite size structures made of dielectric cylindrical rods were studied and…
A specific structure of doped graphene with substituted silicon impurity is introduced and ab. initio density-functional approach is applied for energy band structure calculation of proposed structure. Using the band structure calculation…