Related papers: On structure-stabilizing electronic interferences …
After a brief discussion of the structural trends which appear with increasing number of atoms in B cages, a one-to one correspondence between the connectivity of B cages and C cage structures will be proposed. The electronic level spectra…
We study the electronic structure of a new type of Fibonacci superlattice based on Si $\delta$-doped GaAs. Assuming that $\delta$-doped layers are equally spaced, quasiperiodicity is introduced by selecting two different donor…
Density functional calculations are used to investigate the electronic structure of two-dimensional 5d tantalum carbides with honeycomb-like lattice structures. We focus on changes in the low-energy bands near the Fermi level with…
Filling the large voids in the crystal structure of the skutterudite CoSb$_3$ with rattler atoms $R$ provides an avenue for both increasing carrier concentration and disrupting lattice heat transport, leading to impressive thermoelectric…
Local distortions of the crystal structure and their influence on the electronic structure, electron-phonon interaction, and superconductivity are theoretically studied in the superconducting high-entropy alloy (HEA)…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
We present a comprehensive study of vortex structures in $d$-wave superconductors from large-scale renormalized mean-field theory of the square-lattice $t$-$t'$-$J$ model, which has been shown to provide a quantitative modeling for…
The electronic structure of a LaNiO$_3$ bilayer grown along the [111] direction and confined between insulating layers of LaAlO$_3$ is theoretically investigated using a combination of first principle calculations and effective…
In current scientific and technological scenario, studies of transmittance of surface waves across structured interfaces have gained some wind amidst applications to metasurfaces, electronic edge-waves, crystal grain boundaries, etc. The…
We theoretically study electronic states in graded-gap junctions of IV-VI compounds with band inversion. Using a two-band model within the ${\bf k}\cdot{\bf p}$ approximation and assuming that the gap and the gap centre present linear…
Moire superlattices of transition metal dichalcogenide (TMD) bilayers have been shown to host correlated electronic states, which arises from the interplay of emergent moire potential and long-range Coulomb interactions. Here we…
We extend the Weak Crystallization theory to the case of metallic alloys. The additional ingredient -- itinerant electrons -- generates nontrivial dependence of free energy on the angles between ordering wave vectors of ionic density. That…
Ab initio calculations based on the density-functional pseudopotential approach have been used to study the fully relaxed structure, the electron distribution and the electronic density of states of (001) terraces, steps, corners and…
The ground state of interacting particles on a disordered one-dimensional host-lattice is studied by a direct numerical method. It is shown that if the concentration of particles is small, then even a weak disorder of the host-lattice…
The impact of local and nonlocal density-density interactions on the electronic instabilities in the honeycomb lattice is widely investigated. Some early studies proposed the emergence of interaction-induced topologically nontrivial phases,…
Cohesion mechanism of cubic approximant crystals of newly discovered binary quasicrystals, Cd$_6$M (M=Yb and Ca), are studied theoretically. It is found that stabilization due to alloying is obtained if M is an element with low-lying…
Based on the conventional energy band theory, an approach is presented to describe the electronic structure of crystalline insulators in the presence of a finite homogeneous electric field. The expression of polarization is derived which…
The Hubbard model, which augments independent-electron band theory with a single parameter to describe electron-electron correlations, is widely regarded to be the `standard model' of condensed matter physics. The model has been remarkably…
A crucial factor determining charge transport in organic semiconductors is the electronic coupling between the molecular constituents, which is heavily influenced by the relative arrangement of the molecules. This renders quinacridone, with…
Using first principles calculations, this work investigates the suitability of diamond/c-BN heterojunctions for high frequency, high power device applications. The key quantities of band offsets and interface charge polarization are…