Arno Schindlmayr

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We present a simple analytic scheme for calculating the binding energy of excitons in semiconductors that takes full account of the existing anisotropy in the effective mass, as a complement to the qualitative treatment in most textbooks. Results obtained for excitons in gallium nitride form the basis for a discussion of the accuracy of this approach.(More)
We present an implementation of the GW approximation for the electronic self-energy within the fullpotential linearized augmented-plane-wave FLAPW method. The algorithm uses an all-electron mixed product basis for the representation of response matrices and related quantities. This basis is derived from the FLAPW basis and is exact for wave-function(More)
The vibrational properties of stoichiometric LiNbO3 are analyzed within density-functional perturbation theory in order to obtain the complete phonon dispersion of the material. The phonon density of states of the ferroelectric (paraelectric) phase shows two (one) distinct band gaps separating the high-frequency (∼800 cm(-1)) optical branches from the(More)
Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, certain numerical approximations and simplifications are still employed in practice to make the computations feasible. An important aspect for periodic systems is the proper(More)
The electronic band structures of hexagonal ZnO and cubic ZnS, ZnSe, and ZnTe compounds are determined within hybrid-density-functional theory and quasiparticle calculations. It is found that the band-edge energies calculated on the [Formula: see text] (Zn chalcogenides) or GW (ZnO) level of theory agree well with experiment, while fully self-consistent(More)
We start from the Bethe–Goldstone equation (BGE) to derive a simple orbital-dependent correlation functional—BGE2—which terminates the BGE expansion at the second-order, but retains the selfconsistent coupling of electron-pair correlations.We demonstrate that BGE2 is size consistent and one-electron ‘self-correlation’ free. The electron-pair correlation(More)