Related papers: Energetics of native point defects in GaN: a densi…
Accurate ab-initio pseudopotential calculations within density functional theory in the LDA approximation have been performed for structural properties and stability of ZnSe/GaAs(001) defected heterostructures. There is a strong…
Formation energies of charged point defects in semiconductors are calculated using periodic supercells, which entail a divergence arising from long-range Coulombic interactions. The divergence is typically removed by the so-called jellium…
We study the properties of flat-bands that appear in a heterostructure composed of strands of different widths of graphene armchair nanoribbons. One of the flat-bands is reminiscent of the one that appears in pristine armchair nanoribbons…
We have investigated the effects of hydrostatic pressure and compressive biaxial strain on the $\Gamma$-point energy states of GaN and InN with zincblende crystal structure via first-principles DFT+HSE06 computation. To correctly reproduce…
In this paper, we present three amorphous GaN models obtained from the first principles simulation. We find that a chemically ordered continuous random network is the ideal structure for a-GaN. If we exclude the tail states, we predict a…
We present calculations of the quasiparticle energies and band gaps of graphene nanoribbons (GNRs) carried out using a first-principles many-electron Green's function approach within the GW approximation. Because of the quasi-one-dimension…
Enthalpies of formation of gallium interstitials and all the other native point defects in gallium arsenide are calculated using the same well-converged \emph{ab initio} techniques. Using these results, equilibrium concentrations of these…
We study the native charge compensation effect in Mg doped GaN nanorods (NRs), grown by Plasma Assisted Molecular Beam Epitaxy (PAMBE), using Raman, photoluminescence (PL) and X-ray photoelectron spectroscopies (XPS). The XPS valence band…
Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron…
We study the local moment formation and the Kondo effect at single-atom vacancies in Graphene. We develop a model accounting for the vacancy reconstruction as well as non-planarity effects induced by strain and/or temperature. Thus, we find…
Traditionally, the formation of off-stoichiometric compounds is believed to be the growth effect rather than the intrinsic tendency of the system. However, here, using the example of La3Te4, we demonstrate that in n-type gapped metals…
We have examined the formation mechanisms of GaN quantum dots (QDs) via annealing of Ga droplets in a nitrogen flux. We consider the temperature and substrate dependence of the size distributions of droplets and QDs, as well as the relative…
Understanding native point defects is fundamental in order to comprehend the properties of TiO$_2$ anatase in technological applications. Several first-principles studies have been performed in order to investigate the defect chemistry of…
We propose a hybrid approach which employs the dynamical mean-field theory (DMFT) self-energy for the correlated, typically rather localized orbitals and a conventional density functional theory (DFT) exchange-correlation potential for the…
We have studied the driving forces governing reconstructions on polar GaN surfaces employing first-principles total-energy calculations. Our results reveal properties not observed for other semiconductors, as for example a strong tendency…
This paper reviews the theoretical work undertaken using density functional theory (DFT) to explore graphene's interactions with its surroundings. We look at the impact of substrates, gate dielectrics and edge effects on the properties of…
The high-spectral-resolution spectroscopic studies of the energy gap evolution, supplemented with electronic, magnetic and structural characterization, show that the modification of the GaAs valence band caused by Mn incorporation occurs…
The angle resolved photoemission spectroscopy lineshapes of quasi one-dimensional (1d) Li0.9Mo6O17 display both agreement with and departures from the one-band Tomonaga-Luttinger model. We show that the departures can be understood by…
The electronic band structure of Ga(PAsN) with a few percent of nitrogen is calculated in the whole composition of Ga(PAs) host using the state-of-the-art density functional methods including the modified Becke-Johnson functional to…
A theoretical study of the magnetoelectronic properties of zigzag and armchair bilayer graphene nanoribbons (BGNs) is presented. Using the recursive Green's function method, we study the band structure of BGNs in uniform perpendicular…