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We show that the strong bowing of the bandgap of GaInN, which is primarily due to bowing of the valence band edge, translates into a strongly composition dependent ratio of the conduction band offset to the valence band offset with respect to GaN. For common In mole fractions of 0-20 % this leads to a reversal of the band offset ratio and to very weak electron con nement. This theoretical picture is veri ed by comparing results of time-resolved spectroscopy on asymmetric AlGaN/GaInN/GaN and AlGaN/GaN/AlGaN quantum wells. Since electron con nement is much stronger for GaN/AlGaN wells than for GaInN/GaN wells, the effect of asymmetry is very weak for the former and fairly strong for the latter.

Several types of cation- and vacancy-ordering exist in the LixCoO2 battery material. The ordering patterns are of interest due to the fact that they can control the voltage in rechargeable Li batteries. We present a first-principles total energy theory which can predict both cation-and vacancy-ordering patterns at both zero and finite temperatures. Also, by calculating the energetics of the Li intercalation reaction, this theory can provide first-principles predictions of battery voltages of Lix;CoO2/Li cells. Our calculations allow us to search the entire configurational space to predict the lowest-energy ground state structures, search for large voltage cathodes, explore metastable low-energy states, and extend our calculations to finite temperatures, thereby searching for order-disorder transitions and states of partial disorder.

Many III – V semiconductor alloys exhibit spontaneous (111) alternate monolayer ordering when grown from the vapor phase. We have studied theoretically the ordering induced changes in the optical properties of the semiconductor alloys. We describe (i) the change of the band gap ΔE9, and the valence band splitting ΔE12 as functions of the long range order parameter η, (ii) the consequence of coexistence of (001) epitaxial strain and (111) chemical ordering on the optical properties, (iii) optical anisotropy and spin polarization effects in the ordered alloy, (iv) theory of reflectance-difference spectroscopy in ordered alloy, and (v) the ordering-induced changes on high energy E1 and E2 transitions. Specific, experimentally testable predictions are listed in the summary section.

We identify via thermodynamic energy minimization the role of subsurface strain (caused by surface reconstruction and dimerization) in the ordering of Ga0.51n0.5P alloys. Depending on the growth conditions, the alloy surfaces can have either β2(2×4), c(4×4) or c(8×6) reconstructions, with characteristic 2×1, 1×2 and 2×3 RHEED patterns. We show that (i) the 1×2 reconstruction will lead to a CUPtA surface ordering, (ii) a 2×1 reconstruction will lead to a CuPtB ordering, (iii) a 2×3 reconstruction will lead to a 3-period ordering, and (iv) single (double) bilayer steps are stable at low (high) anion chemical potential. These results are in good agreement with recent experimental observations.

Temperature-composition phase diagrams of alloys are calculated by a new method combining (i) first principles total energy calculations (at T=0) for ordered structures, using the local density formalism, with (ii) finite-temperature statistical-mechanics approach (the Cluster Variation Method) to the solution of the multi-spin Ising model, using volume-dependent interaction energies obtained from (i). Novel features, including the appearance of metastable long-range ordered compounds at low temperatures are discovered.

Self-consistent spin-unrestricted all-electron Green's function calculations are reported for the first time for a series of interstitial 3d impurities in silicon. The calculations, performed within the selfinteraction- corrected local-spin-density fromalism show: (i) not all 3d impurities follow Hund's rule: Tio, Ti−, Vo, V+ and Co2+ have a low-spin ground state, (ii) the angular momentum part gL of g-value is quenched due to p-d hybridization effects, (iii) covalency explains also the chemical trends in the central hyperfine coupling constants, (iii) chemical trends in donor andacceptor transitions are reproduced and are consistent with a high-spin to lowspin transition at the low-Z end and high-Z end of the 3d series, (iv) A number of predictions are offered.

Recent theoretical ideas on the origin of the Schottky barrier on the cleavage plane of III–V semiconductors are reviewed, using the Al/GaAs(l10) system as a benchmark.

We have performed spin-polarized, self-consistent local spin density total energy and band structure calculations for the prototype semimagnetic semiconductor alloy Cd1-xMnxTe. Based on the calculated band structures and taking into account the many body effects of localized states, we propose a schematic energy level diagram to interpret the d→d*, p→d, and photoemission transitions in Cd1-xMnxTe.

First principles total energy and electronic structure calculations for SinGen superlattices grown epitaxially on a Si (001) substrate reveal a nearly direct band gap despite the pronounced indirectness of the Si0.5Ge0.5alloy. While the new direct superlattice transitions have their origin in folded indirect transitions of the random alloy, their transition matrix elements are considerably enhanced by superlattice atomic relaxation and the superlattice ordering potential. For a superlattice grown on a substrate with an lager lattice contant than we predict a nearly direct band gap.