GaMnAs: Position of Mn-d levels and majority spin band gap predicted from GGA-1/2 calculations

Among all magnetic semiconductors, GaMnAs seems to be the most important one. In this work, we present accurate first-principles calculations of GaMnAs within the GGA-1/2 approach: We concentrate our efforts in obtaining the position of the peak of Mn-d levels in the valence band and also the majority spin band gap. For the position of the Mn-d peak, we find a value of 3.3 eV below the Fermi level, in good agreement with the most recent experimental results of 3.5 and 3.7 eV. An analytical expression that fits the calculated E-g(x) for majority spin is derived in order to provide ready access to the band gap for the composition range from 0 to 0.25. We found a value of 3.9 eV for the gap bowing parameter. The results agree well with the most recent experimental data. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4718602]

Analysis of confinement potential fluctuation and band-gap renormalization effects on excitonic transition in GaAs/AlGaAs multiquantum wells grown on (100) and (311)A GaAs surfaces

The competition between confinement potential fluctuations and band-gap renormalization (BGR) in GaAs/AlxGa1-xAs quantum wells grown on [1 0 0] and [3 1 1]A GaAs substrates is evaluated. The results clearly demonstrate the coexistence of the band-tail states filling related to potential fluctuations and the band-gap renormalization caused by an increase in the density of photogenerated carriers during the photoluminescence (PL) experiments. Both phenomena have strong influence on temperature dependence of the PL-peak energy (E-PL(T)). As the photon density increases, the E-PL can shift to either higher or lower energies, depending on the sample temperature. The temperature at which the displacement changes from a blueshift to a redshift is governed by the magnitude of the potential fluctuations and by the variation of BGR with excitation density. A simple band-tail model with a Gaussian-like distribution of the density of state was used to describe the competition between the band-tail filling and the BGR effects on E-PL(T). (C) 2012 Elsevier B.V. All rights reserved.

CdSe/CdTe interface band gaps and band offsets calculated using spin-orbit and self-energy corrections

We performed ab initio calculations of the electronic structures of bulk CdSe and CdTe, and their interface band alignments on the CdSe in-plane lattice parameters. For this, we employed the LDA-1/2 self-energy correction scheme [L.G. Ferreira, M. Marques, L.K. Teles, Phys. Rev. B 78 (2008) 125116] to obtain corrected band gaps and band offsets. Our calculations include the spin-orbit effects for the bulk cases, which have shown to be of importance for the equilibrium systems and are possibly degraded in these strained semiconductors. Therefore, the SO showed reduced importance for the band alignment of this particular system. Moreover, the electronic structure calculated along the transition region across the CdSe/CdTe interface shows an interesting non-monotonic variation of the band gap in the range 0.8-1.8 eV, which may enhance the absorption of light for corresponding frequencies at the interface between these two materials in photovoltaic applications. (C) 2012 Elsevier B.V. All rights reserved.