Related papers: On structure-stabilizing electronic interferences …
BaCe$_{0.25}$Mn$_{0.75}$O$_{3-\delta}$ (BCM), a non-stoichiometric oxide closely resembling a perovskite crystal structure, has recently emerged as a prospective contender for application in renewable energy harvesting by solar…
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…
The growing skill in the synthesis processes of new materials has intensified the interest in exploring the properties of systems modeled by more complex lattices. Two-dimensional super-honeycomb lattices, have been investigated in metallic…
Equiatomic TaNbHfZr and TaNbHfZrTi high-entropy alloys (HEAs) have been investigated for their phase stability, short-range clustering (SRC) type chemical ordering, other structural phenomena and and the effects on strengthening. Ab-initio…
Moir\'e lattices are a general feature of bilayer structures, where an additional periodic superstructure is generated by either lattice mismatch or from a twist angle. They have been shown to stabilise new ground states, including…
It has long been noticed that special lattices contain single-electron flat bands (FB) without any dispersion. Since the kinetic energy of electrons is quenched in the FB, this highly degenerate energy level becomes an ideal platform to…
Complex materials encompassing different phases of matter can display new photoinduced metastable states differing from those attainable under equilibrium conditions. These states can be realized when energy is injected in the material…
We evaluate the particle current flowing in steady state through a Bose-Einstein condensate subject to a constant force in a quasi-onedimensional lattice and to attractive interactions from fermionic atoms that are localized in various…
Bootstrap embedding (BE) is a recently developed electronic structure method that has shown great success at treating electron correlation in molecules. Here, we extend BE to treat surfaces and solids where the wave function is represented…
In this study, we present the design of a photonic crystal (PC) structure with a hexagonal lattice, where adjustments to the PC unit cell symmetry reveal an all-angle self-collimation (SC) effect. By optimizing opto-geometric parameters,…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
The electronic structure of the zincblende $\beta$-HgS is not well understood. Previous first-principles calculations using fully-relativistic density functional theory and many-body perturbation theory in the fully-relativistic $GW$…
We present a model for alloys of compound semiconductors by introducing a one-dimensional binary random system where impurities are placed in one sublattice while host atoms lie on the other sublattice. The source of disorder is the…
We present a systematic study of the correlation-induced corrections to the electronic band structure of zinc-blende BN. Our investigation employs an ab initio wave-function-based local Hamiltonian formalism which offers a rigorous approach…
The low energy electronic spectra of rotationally faulted graphene bilayers are studied using a long wavelength theory applicable to general commensurate fault angles. Lattice commensuration requires low energy electronic coherence across a…
Copper borate Cu$_3$(BO$_3$)$_2$ is a complex compound with a layered crystallographic structure in which the Jahn-Teller active and magnetic copper Cu$^{2+}$ ions occupy sixteen nonequivalent positions in the unit cell displaying…
Using LDA+GTB (local density approximation+generalized tight-binding) hybrid scheme we investigate the band structure of the electron-doped high-$T_c$ material Sm$_{2-x}$Ce$_{x}$CuO$_4$. Parameters of the minimal tight-binding model for…
Recently, optical bound states in continuum in various passive photonic crystals have been identified and similar structures incorporated with optical gain have been reported to exhibit lasing. However, no explicit control over the type of…
In quantum information processing, a tension between two different tasks occurs: while qubits' states can be preserved by isolating them, quantum gates can be realized only through qubit-qubit interactions. In arrays of qubits, weak…
In graphene moir\'e superlattices, electronic interactions between layers are mostly hidden as band structures get crowded because of folding, making their interpretation cumbersome. Here, the evolution of the electronic band structure as a…