Related papers: Correlation-induced corrections to the band struct…
In this paper we present an approach aimed at performing many-body calculations of Born-effective charges of crystalline insulators, by including the electron-correlation effects. The scheme is implemented entirely in the real space, using…
A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…
We derive electronic tight-binding Hamiltonians for strained graphene, hexagonal boron nitride and transition metal dichalcogenides based on Wannier transformation of {\it ab initio} density functional theory calculations. Our microscopic…
A model to describe electronic correlations in energy bands is considered. The model is a generalization of the conventional Hubbard model that allows for the fact that the wavefunction for two electrons occupying the same Wannier orbital…
In this article, we report the electronic band structures of hexagonal bilayer systems, specifically, rotated graphene-graphene and boron nitride-boron nitride bilayers, by introducing an angle between the layers and forming new periodic…
In this work we investigate temperature dependence of electronic structure of system with strong electronic correlations and strong electron-phonon interaction modeling cuprates in the frameworks of the three-band p-d-Holstein model by a…
In this work, we present and evaluate a (111)-rotated eight-band $\mathbf{k}\cdot\mathbf{p}$ Hamiltonian for the zinc-blende crystal lattice to investigate the electronic properties of site-controlled InGaAs/GaAs quantum dots grown along…
Due to their low surface mass density, two-dimensional materials with a strong piezoelectric response are interesting for nanoelectromechanical systems with high force sensitivity. Unlike graphene, the two sublattices in a monolayer of…
We theoretically study physical properties of the most promising color center candidates for the recently observed single-photon emissions in hexagonal boron nitride (h-BN) monolayers. Through our group theory analysis combined with density…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
Motivated by recent theoretical and experimental works on orbital magnetization $M_{\mathrm{orb}}$ for the interacting system, we develop a gauge-invariant framework to compute $M_{\mathrm{orb}}$ for correlated phases of magic-angle twisted…
We have studied theoretically the effect of a tuneable lateral confinement on two-dimensional hole systems realised in III-V semiconductor heterostructures. Based on the 4x4 Luttinger description of the valence band, we have calculated…
The electronic properties of boron-nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated by using density functional calculations. Three different configurations are possible: the carbon atoms may replace a line of…
Moir\'{e} systems such as magic-angle twisted bilayer graphene have attracted significant attention due to their ability to host correlated phenomena including superconductivity and strongly correlated insulating states. By defining the…
The ground-state properties of C$_{20}$ fullerene clusters are determined in the framework of the Hubbard model by using lattice density-functional theory (LDFT) and scaling approximations to the interaction-energy functional. Results are…
Motivated by recent theoretical and experimental studies on the role of flatbands in the thermoelectric properties of Ni$_3$In$_{1-x}$Sn$_x$ compounds, we investigate electron transport in two minimal one-dimensional flatband models, the…
The present work reports results from systematic multiconfiguration Dirac-Hartree-Fock calculations of electronic isotope shift factors for a set of transitions between low-lying states in neutral zinc. These electronic quantities together…
The effect of external electric field on electron-hole correlation in GaAs quantum dots is investigated. The electron-hole Schrodinger equation in the presence of external electric field is solved using explicitly correlated full…
In this paper, we have studied electron correlation and Gaunt interaction effects in ionization potentials (IPs) and hyperfine constants A of 2p$^2P_{1/2}$ and 2p$^2P_{3/2}$ states along with the fine structure splitting (FSS) between them…
We have studied the three-band Peierls-Hubbard model describing the Cu-O layers in high-T$_c$ superconductors by using Lanczos diagonalization and assuming infinite mass for the ions. When the system is doped with one hole, and when the…