Related papers: Band structures of rare gas solids within the GW a…
The quasiparticle band structures of nonmagnetic monoxides, MO (M=Mg, Ca, Ti, and V), are calculated by the GW approximation. The band gap and the width of occupied oxygen 2p states in insulating MgO and CaO agree with experimental…
The electronic band structure of complex nanostructured semiconductors has a considerable effect on the final electronic and optical properties of the material and, ultimately, on the functionality of the devices incorporating them. Valence…
A series of (Ga,In)As/GaAs/Ga(As,Sb) multi-quantum well heterostructures is analyzed using temperature- and power-dependent photoluminescence (PL) spectroscopy. Pronounced PL variations with sample temperature are observed and analyzed…
The growth-diection quantization of confined electron gas in a GaAs/AlGaAs based quantum well structure is obtained in the Kohn-Sham iterative computational scheme. The longitudinal conductance at low temperatures, in the presence of…
The dependence of valence band structures of Ge$_{1-x}$Sn$_x$ with 0 $\leq$ $x$ $\leq$ 0.2 on Sn content, biaxial strain, and substrate orientation is calculated using the nonlocal empirical pseudopotential method. The first valence subband…
Quasiparticle energies and fundamental band gaps in particular are critical properties of molecules and materials. It was rigorously established that the generalized Kohn-Sham HOMO and LUMO orbital energies are the chemical potentials of…
We report on a calculation of the quantized energy spectrum and quasiparticle eigenfunctions for low lying excitations in the mixed state of clean d-wave superconductors. Our study is based on an approximate analytical solution of the…
In this Letter, we put forward a resolution to the prolonged ambiguity in energy band gaps between theory and experiments of fabricated graphene nanoribbons (GNRs). Band structure calculations using density functional theory are performed…
The angle-resolved photoemission spectroscopy, ARPES, is able to measure both the spectra and spectral weights of the quasiparticles in solids. Although it is common to interpret the band structure obtained within the…
The electronic structures of substitutional rare-earth (RE) impurities in GaAs and cubic GaN are calculated. The total energy is evaluated with the self-interaction corrected local spin density approximation, by which several configurations…
The band gaps, longitudinal and transverse effective masses, and deformation potentials of ScN in the rock-salt structure have been calculated employing G0W0-quasiparticle calculations using exact-exchange Kohn-Sham density functional…
A theoretical interpretation of the photoluminescence excitation spectra of self-organized polar GaN/(Al,Ga)N quantum dots is proposed. A numerical method assuming a realistic shape of the dots and including the built-in electric field…
A quasiparticle band structure of a single layer 2H-NbSe$_2$ is reported by using first-principles $GW$ calculation. We show that a self-energy correction increases the width of a partially occupied band and alters its Fermi surface shape…
This paper presents a comparative analysis of complexes made of one Rare Gas (Rg) atom and molecular hydrogen, for all five stable Rg atoms. In particular, the vibrational band origins have been calculated, as well as the structural…
Using cyclotron resonance, we measure the effective mass, $m$*, of electrons in AlGaN/GaN heterostructures with densities, $n_{2D}\sim 1-6\times10^{12}$cm$^{-2}$. From our extensive data, we extrapolate a band edge mass of $(0.208\pm0.002)…
The purpose of this work was to calculate the electronic band structure of Cd$_{1-x}$Fe$_x$Se. Ab-initio, calculations are performed in the Atomistix Toolkit program within the Density Functional Theory and Local Spin Density Approximation…
Electron distributions produced by grazing impact of fast protons on Mg(0001), Cu(111), Ag(111) and Au(111) surfaces are investigated, focusing on the effects of the electronic band structure. The process is described within the…
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. But the gap in the band-structure of the exact multiplicative Kohn-Sham (KS) potential…
The bulk band structure of Bi$_2$Te$_3$ has been determined by angle-resolved photoemission spectroscopy and compared to first-principles calculations. We have performed calculations using the local density approximation (LDA) of density…
The $GW$ approximation has been recently gaining popularity among the method for simulating molecular core-level X-ray photoemission spectra. Traditionally, $GW$ core-level binding energies have been computed using either the cc-pV$n$Z or…