Disorder Enhanced Spin Polarization in Diluted Magnetic Semiconductors

We present a theoretical study of diluted magnetic semiconductors that includes spin-orbit coupling within a realistic host band structure and treats explicitly the effects of disorder due to randomly substituted Mn ions. While spin-orbit coupling reduces the spin polarization by mixing different spin states in the valence bands, we find that disorder from Mn ions enhances the spin polarization due to formation of ferromagnetic impurity clusters and impurity bound states. The disorder leads to large effects on the hole carriers which form impurity bands as well as hybridizing with the valence band. For Mn doping 0.01 < x < 0.04, the system is metallic with a large effective mass and low mobility

Electronic Structure of zinc-blende AlxGa1-xN; Screened-ExchangeStudy

We present a first principle investigation of the electronicstructure and the band gap bowing parameter of zinc-blende \AlGaN usingboth local density approximation and screened-exchange density functionalmethod. The calculated sX-LDA band gaps for GaN and AlN are 95 percentand 90 percent of the experimentally observed values, respectively, whileLDA under estimates the gaps to 62 percent and 70 percent. In contrast tothe gap itself, the band gap bowing parameter is found to be very similarin sX-LDA and LDA. Because of the difference in the conduction bandstructure, the direct to indirect band gap crossover is predicted tooccur at different Al concentration

Electronic structure of Calcium hexaborides

We present a theoretical study of crystal and electronic structures of CaB6 within a screened-exchange local density approximation (sX-LDA). Our ab initio total energy calculations show that CaB6 is a semiconductor with a gap of &gt;1.2 eV, in agreement with recent experimental observations. We show a very sensitive band gap dependence on the crystal internal parameter, which might partially explain the scatter of previous theoretical results. Our calculation demonstrates that it is essential to study this system simultaneously for both crystal structures and electronic properties, and that the sX-LDA provides an ideal method for this problem

Field Effect Magnetization Reversal in Ferromagnetic Semiconductor Quantum Wells

We predict that a novel bias-voltage assisted magnetization reversal process will occur in Mn doped II-VI semiconductor quantum wells or heterojunctions with carrier induced ferromagnetism. The effect is due to strong exchange-coupling induced subband mixing that leads to electrically tunable hysteresis loops. Our model calculations are based on the mean-field theory of carrier induced ferromagnetism in Mn-doped quantum wells and on a semi-phenomenological description of the host II-VI semiconductor valence bands.Comment: 5 pages, 4 figure

Mechanical and electronic-structure properties of compressed CdSetetrapod nanocrystals

The coupling of mechanical and optical properties insemiconductor nanostructures can potentially lead to new types ofdevices. This work describes our theoretical examination of themechanical properties of CdSe tetrapods under directional forces, such asmay be induced by AFM tips. In addition to studying the general behaviorof the mechanical properties under modifications of geometry,nanocrystal-substrate interaction, and dimensional scaling, ourcalculations indicate that mechanical deformations do not lead to largechanges in the band-edge state eigenenergies, and have only a weak effecton the oscillator strengths of the lowest energy transitions

Effects of d-electrons in pseudopotential screened-exchange density functional calculations

We report a theoretical study on the role of shallow d states in the screened-exchange local density approximation (sX-LDA) band structure of binary semiconductor systems.We found that inaccurate pseudo-wavefunctions can lead to 1) an overestimation of the screened-exchange interaction betweenthe localized d states and the delocalized higher energy s and p states and 2) an underestimation of the screened-exchange interaction between the d states. The resulting sX-LDA band structures have substantially smaller band gaps compared with experiments. We correct the pseudo-wavefunctions of d states by including the semicore s and p states of the same shell in the valence states. The correction of pseudo-wavefunctions yields band gaps and d state binding energies in good agreement with experiments and the full potential linearized augmented plane wave sX-LDA calculations. Compared with the quasi-particle GW method, our sX-LDA results shows not only similar quality on the band gaps but also much better d state binding energies. Combined with its capability of ground state structure calculation, the sX-LDA is expected to be a valuable theoretical tool for the II-VI and III-V (especially the III-N) bulk semiconductors and nanostructure studies