Related papers: Ab initio complex band structure of conjugated pol…
The function of nano-scale devices critically depends on the choice of materials. For electron transport junctions it is natural to characterize the materials by their conductance length dependence, $\beta$. Theoretical estimations of…
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…
We report complex band structure (CBS) calculations for the four late transition metal monoxides, MnO, FeO, CoO and NiO, in their paramagnetic phase. The CBS is obtained from density functional theory plus dynamical mean field theory (DMFT)…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…
The complex band structure of an isolated polyethylene chain is calculated within Density Functional Theory (DFT). A plane wave basis and ultrasoft pseudopotentials are used. The results are compared with those obtained via a local basis…
A perpendicular electric field breaks the layer symmetry of Bernal-stacked bilayer graphene, resulting in the opening of a band gap and a modification of the effective mass of the charge carriers. Using scanning tunneling microscopy and…
Equilibrium crystal structures, electron band dispersions and band gap values of layered GaSe and InSe semiconductors, each being represented by four polytypes, are studied via first-principles calculations within the density functional…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
The modified Becke-Johnson meta-GGA potential of density functional theory has been shown to be the best exchange-correlation potential to determine band gaps of crystalline solids. However, it cannot be consistently used for the electronic…
We validate that off-resonant electron transport across {\it ultra-short} oligomer molecular junctions is characterised by a conductance which decays exponentially with length, and we discuss a method to determine the damping factor via the…
We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that…
This work investigates the quantum transport in a narrow constriction acted upon by a finite-range transversely polarized time-dependent electric field. A generalized scattering-matrix method is developed that has incorporated a…
The wurtzite (wz) structure of CdS is analyzed using density functional theory within the generalized gradient approximation (GGA) and Hubbard correction (GGA+U). The total energy convergence evaluation is carried out concerning energy…
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we present a significant step forward towards this goal for those…
Complex band structures (CBSs) are useful to characterize the static and dynamical electronic properties of materials. Despite the intensive developments, the first-principles calculation of CBS for over several hundred atoms is still…
We theoretically analyse band-to-band tunneling (BTBT) in highly-mismatched, narrow-gap dilute nitride and bismide alloys, and quantify the impact of the N- or Bi-induced perturbation of the band structure -- due to band-anticrossing (BAC)…
We compute and track the impact of truly nonlocal-correlation effects on the quasi-particle (QP) band-structure of hexagonal boron-nitride (h-BN) systems. To that end, we start with the consistent-exchange vdW-DF-cx version [PRB 89, 035412…
We present a comprehensive study of the properties of the off-resonant conductance spectrum in oligomer nanojunctions between graphitic electrodes. By employing first-principle-based methods and the Landauer approach of quantum transport,…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
Electronic structure properties of nanowires (NW) with diameters of 1.5 nm and 3 nm based on semimetallic $\alpha$-Sn are investigated by employing density functional theory and perturbative $GW$ methods. We explore the dependence of…