Related papers: Empirical Band-Gap Correction for LDA-Derived Atom…
The accuracy of calculations of atomic Rydberg excitations cannot be judged by the usual measures, such as mean unsigned errors of many transitions. We show how to use quantum defect theory to (a) separate errors due to approximate…
We present the first principles results of point defect energetics in silicon calculated using the LDA+U method: a Hubbard type on-site interaction added to the local density approximation (LDA). The on-site Coulomb and exchange parameters…
The study of defects in materials is of utmost importance for technological applications and the design of new materials. In this work, we analyze the performance of density functional approximations on two prototypical sets of defective…
We present excited states density functional theory (DFT) to calculate band gap for semiconductors and insulators. For the excited states exchange-correlation functional, we use a simple local density approximation (LDA) like functional and…
Band edge and energy levels of truncated pyramidal In_x Ga_(1-x) As/GaAs (001) quantum dots are studied by single-band effective mass approach, and the dependence to stoichiometric percentages is investigated. It is shown that enhancement…
For a set of ten crystalline materials (oxides and semiconductors), we compute the electronic band structures using the Tran-Blaha [Phys. Rev. Lett. 102, 226401 (2009)] (TB09) functional. The band widths and gaps are compared with those…
We report the realization of a hybrid superconductor-quantum dot device by means of top-down nanofabrication starting from a two dimensional electron gas in a InGaAs/InAlAs semiconductor heterostructure. The quantum dot is defined by…
Utilizing three-terminal tunnel emission of ballistic electrons and holes, we have developed a method to self-consistently measure the bandgap of semiconductors and band discontinuities at semiconductor heterojunctions without any…
This paper provides an accurate theoretical defect energy database for pure and Bi-containing III-V (III-V:Bi) materials and investigates efficient methods for high-throughput defect calculations based on corrections of results obtained…
We argue that the well known Dynes formula [Dynes R C {\it et al.} 1978 {\it Phys. Rev. Lett.} {\bf 41} 1509] for the superconducting quasiparticle density of states, which tries to incorporate the lifetime broadening in an approximate way,…
The quasi-particle band structure and dielectric function for the so-called magic sequence SiGe$_2$Si$_2$Ge$_2$SiGe$_{12}$ (or $\alpha_{12}$) structure [PRL 108, 027401 (2012)] are calculated by many-body perturbation theory (MBPT) within…
In this work we theoretically explore the effect of dimensionality on the thermoelectric power factor of InAs nanowires by coupling atomistic tight-binding calculations to the Linearized Boltzmann transport formalism. We consider nanowires…
In the paper, we present theoretical calculations of the cross section for inelastic light scattering by electronic excitations in a quantum dot charged with 42 electrons. The many-electron states involved in the computations are obtained…
We have implemented the so called GW approximation (GWA) based on an all-electron full-potential Projector Augmented Wave (PAW) method. For the screening of the Coulomb interaction W we tested three different plasmon-pole dielectric…
The structural and electronic properties of zinc-blende (ZB) GaAs were calculated within the framework of plane wave density-functional theory (DFT) code JDFTx by using Becke 86 in 2D and PBE exchange correlation functionals from libXC. The…
The COMPASS collaboration published precise data on production cross section of charged hadrons in lepton-hadron semi-inclusive deep inelastic scattering, showing almost an order of magnitude larger than next-to-leading order QCD…
We outline a partial-fractions decomposition method for determining the one-particle spectral function and single-particle density of states of a correlated electronic system on a finite lattice in the non self-consistent T-matrix…
We present an electrostatic theory of band gap renormalization in atomically-thin semiconductors that captures the strong sensitivity to the surrounding dielectric environment. In particular, our theory aims to correct known band gaps, such…
Ensemble Density Functional Theory (EDFT) is a promising extension to Density Functional Theory (DFT) for calculating excited states. While Kohn-Sham eigenvalue differences underestimate gaps, EDFT has been shown to provide more accurate…
An ab-initio pseudopotential calculation using density functional theory within the local density approximation has been performed to investigate the electronic properties of TlSe which is of chain-like crystal geometry. The energy bands…