Band gap and band parameters of InN and GaN from quasiparticle energy calculations based on exact-exchange density-functional theory

We have studied the electronic structure of InN and GaN employing G0W0 calculations based on exact-exchange density-functional theory. For InN our approach predicts a gap of 0.7 eV. Taking the Burnstein-Moss effect into account, the increase of the apparent quasiparticle gap with increasing electron concentration is in good agreement with the observed blue shift of the experimental optical absorption edge. Moreover, the concentration dependence of the effective mass, which results from the non-parabolicity of the conduction band, agrees well with recent experimental findings. Based on the quasiparticle band structure the parameter set for a 4x4 kp Hamiltonian has been derived.Comment: 3 pages including 3 figures; related publications can be found at http://www.fhi-berlin.mpg.de/th/th.htm

Beyond the Random Phase Approximation for the Electron Correlation Energy: The Importance of Single Excitations

The random phase approximation (RPA) for the electron correlation energy, combined with the exact-exchange energy, represents the state-of-the-art exchange-correlation functional within density-functional theory (DFT). However, the standard RPA practice -- evaluating both the exact-exchange and the RPA correlation energy using local or semilocal Kohn-Sham (KS) orbitals -- leads to a systematic underbinding of molecules and solids. Here we demonstrate that this behavior is largely corrected by adding a "single excitation" (SE) contribution, so far not included in the standard RPA scheme. A similar improvement can also be achieved by replacing the non-self-consistent exact-exchange total energy by the corresponding self-consistent Hartree-Fock total energy, while retaining the RPA correlation energy evaluated using Kohn-Sham orbitals. Both schemes achieve chemical accuracy for a standard benchmark set of non-covalent intermolecular interactions.Comment: 5 pages, 4 figures, and an additional supplementary materia

GaN/AlN Quantum Dots for Single Qubit Emitters

We study theoretically the electronic properties of $c$-plane GaN/AlN quantum dots (QDs) with focus on their potential as sources of single polarized photons for future quantum communication systems. Within the framework of eight-band k.p theory we calculate the optical interband transitions of the QDs and their polarization properties. We show that an anisotropy of the QD confinement potential in the basal plane (e.g. QD elongation or strain anisotropy) leads to a pronounced linear polarization of the ground state and excited state transitions. An externally applied uniaxial stress can be used to either induce a linear polarization of the ground-state transition for emission of single polarized photons or even to compensate the polarization induced by the structural elongation.Comment: 6 pages, 9 figures. Accepted at Journal of Physics: Condensed Matte

Exciting prospects for solids: Exact-exchange based functionals meet quasiparticle energy calculations

Focussing on spectroscopic aspects of semiconductors and insulators we will illustrate how quasiparticle energy calculations in the G0W0 approximation can be successfully combined with density-functional theory calculations in the exact-exchange optimised e ective potential approach (OEPx) to achieve a first principles description of the electronic structure that overcomes the limitations of local or gradiant corrected DFT functionals (LDA and GGA)

Effects of strain on the band structure of group-III nitrides

We present a systematic study of strain effects on the electronic band structure of the group-III-nitrides (AlN, GaN and InN) in the wurtzite phase. The calculations are based on density functional theory (DFT) with band-gap-corrected approaches including hybrid functional (HSE) and quasiparticle G0W0 methods. We study strain effects under realistic strain conditions, hydrostatic pressure and biaxial stress. The strain-induced modification of the band structures is found to be nonlinear; transition energies and crystal-field splittings show a strong nonlinear behavior under biaxial stress. For the linear regime around the experimental lattice parameters, we present a complete set of deformation potentials (acz, act, D1, D2, D3, D4, D5, D6) that allows us to predict the band positions of group-III nitrides and their alloys (InGaN and AlGaN) under realistic strain conditions. The benchmarking G0W0 results for GaN agree well with the HSE data and indicate that HSE provides an appropriate description for the band structures of nitrides. We present a systematic study of strain effects on the electronic band structure of the group-III-nitrides (AlN, GaN and InN). We quantify the nonlinearity of strain effects by introducing a set of bowing parameters. We apply the calculated deformation potentials to the prediction of strain effects on transition energies and valence-band structures of InGaN alloys and quantum wells grown on GaN, in various orientations (including c-plane, m-plane, and semipolar). The calculated band gap bowing parameters including the strain effect for c-plane InGaN agrees well with the results obtained by hybrid functional alloy calculations. For semipolar InGaN QWs grown in (20\overline 2 1), (30\overline 3 1), and (30\overline 3 \overline 1) orientations, our calculated deformation potentials have provided results for polarization ratios in good agreement with the experimental observations, providing further confidence in the accuracy of our values

Social media, protest cultures and political subjectivities of the Arab spring

This article draws on phenomenological perspectives to present a case against resisting the objectification of cultures of protest and dissent. The generative, self-organizing properties of protest cultures, especially as mobilized through social media, are frequently argued to elude both authoritarian political structures and academic discourse, leading to new political subjectivities or ‘imaginaries’. Stemming from a normative commitment not to over-determine such nascent subjectivities, this view has taken on a heightened resonance in relation to the recent popular uprisings in the Middle East and North Africa. The article argues that this view is based on an invalid assumption that authentic political subjectivities and cultures naturally emerge from an absence of constraint, whether political, journalistic or academic. The valorisation of amorphousness in protest cultures and social media enables affective and political projection, but overlooks politics in its institutional, professional and procedural forms

Empirical modeling of the impact of Mollisol soils variation on performance of Cuphea: a potential oilseed crop

Abstract Production potential of many soils is affected by low supply of nutrients due to adverse constraints or spatio-temporal variation of soil physico-chemical properties. New oilseed crops differ in their nutrient needs for maximum performance in different soils and may not be able to economically compete with grain crops for fertile land. Spatial variation in physico-chemical properties within and among four Mollisols during two contrasting cropping seasons accounted for significant and decreasing amounts of variation in crop performance quantified by seed yield, oil content and oil yield in Cuphea (Cuphea viscosissima Jacq. x Cuphea lanceolata W.T. Aiton; PSR23), a semi domesticated oilseed crop. Spatially demarcated 36 grids within soil series accounted for more variation in crop performance and reacted more significantly to temporal variation than soil series. Nutrient ratios of carbon, nitrogen, phosphorus, and sulfur in seed were slightly better predictors of oil content and oil yield than those in soil. Soil chemical properties, including nutrient contents, soil pH, water, and electrical conductivity, when used as covariates or predictors in calibration and validation partial least squares regression models, provided new insights into the variation structure and prediction of crop performance. Predictive models may help design management strategies to optimize oil content and oil yield of oilseed crops on different soil types