Strain-induced shift in the elastically soft direction of epitaxially grown fcc metals

The theory of epitaxial strain energy is extended beyond the harmonic approximation to account for large film/substrate lattice mismatch. We find that for fcc noble metals (i) directions and soften under tensile biaxial strain (unlike zincblende semiconductors) while (ii) and soften under compressive biaxial strain. Consequently, (iii) upon sufficient compression becomes the softest direction (lowest elastic energy), but (iv) is the hardest direction for large tensile strain. (v) The dramatic softening of in fcc noble metals upon biaxial tensile strain is caused by small fcc/bcc energy differences for these materials. These results can be used in selecting the substrate orientation for effective epitaxial growth of pure elements and A/sub p/B/sub q/ superlattices, as well as to explain the shapes of coherent precipitates in phase separating alloys.Comment: 3 pages, ReVTeX galley format, 3 EPS figures embedded using epsf, submitted to Applied Physics Letter

Excited-state relaxation in PbSe quantum dots

In solids the phonon-assisted, nonradiative decay from high-energy electronic excited states to low-energy electronic excited states is picosecond fast. It was hoped that electron and hole relaxation could be slowed down in quantum dots, due to the unavailability of phonons energy matched to the large energy-level spacings (“phonon-bottleneck”). However, excited-state relaxation was observed to be rather fast (1 ps) in InP, CdSe, and ZnO dots, and explained by an efficient Auger mechanism, whereby the excess energy of electrons is nonradiatively transferred to holes, which can then rapidly decay by phonon emission, by virtue of the densely spaced valence-band levels. The recent emergence of PbSe as a novel quantum-dot material has rekindled the hope for a slow down of excited-state relaxation because hole relaxation was deemed to be ineffective on account of the widely spaced hole levels. The assumption of sparse hole energy levels in PbSe was based on an effective-mass argument based on the light effective mass of the hole. Surprisingly, fast intraband relaxation times of 1–7 ps were observed in PbSe quantum dots and have been considered contradictory with the Auger cooling mechanism because of the assumed sparsity of the hole energy levels. Our pseudopotential calculations, however, do not support the scenario of sparse hole levels in PbSe: Because of the existence of three valence-band maxima in the bulk PbSe band structure, hole energy levels are densely spaced, in contradiction with simple effective-mass models. The remaining question is whether the Auger decay channel is sufficiently fast to account for the fast intraband relaxation. Using the atomistic pseudopotential wave functions of Pb2046Se2117 and Pb260Se249 quantum dots, we explicitly calculated the electron-hole Coulomb integrals and the PS electron Auger relaxation rate. We find that the Auger mechanism can explain the experimentally observed PS intraband decay time scale without the need to invoke any exotic relaxation mechanisms

Localization and band-gap pinning in semiconductor superlattices with layer-thickness fluctuations

We consider (AlAs)_n/(GaAs)_n superlattices with random thickness fluctuations Delta-n around the nominal period n. Using three-dimensional pseudopotential plane-wave band theory, we show that (i) any amount Delta-n/n of thickness fluctuations leads to band-edge wavefunction localization, (ii) for small Delta-n/n the SL band gap is pinned at the gap level produced by a single layer with ``wrong'' thickness n + Delta-n, (iii) the bound states due to monolayer thickness fluctuations lead to significant band-gap reductions, (iv) AlAs/GaAs SL's with monolayer thickness fluctuations have a direct band gap, while the ideal SL's are indirect for n<4.Comment: 10 pages, Revtex. 3 figures available at http://www.cecam.fr/~mader/elstruc.html . Published in Europhys. Lett. 31, 107 (95

Dependence of the electronic structure of self-assembled InGaAs/GaAs quantum dots on height and composition

While electronic and spectroscopic properties of self-assembled In_{1-x}Ga_{x}As/GaAs dots depend on their shape, height and alloy compositions, these characteristics are often not known accurately from experiment. This creates a difficulty in comparing measured electronic and spectroscopic properties with calculated ones. Since simplified theoretical models (effective mass, k.p, parabolic models) do not fully convey the effects of shape, size and composition on the electronic and spectroscopic properties, we offer to bridge the gap by providing accurately calculated results as a function of the dot height and composition. Prominent results are the following. (i) Regardless of height and composition, the electron levels form shells of nearly degenerate states. In contrast, the hole levels form shells only in flat dots and near the highest hole level (HOMO). (ii) In alloy dots, the electrons' ``s-p'' splitting depends weakly on height, while the ``p-p'' splitting depends non-monotonically. In non-alloyed InAs/GaAs dots, both these splittings depend weakly on height. For holes in alloy dots, the ``s-p'' splitting decreases with increasing height, whereas the ``p-p'' splitting remains nearly unchaged. Shallow, non-alloyed dots have a ``s-p'' splitting of nearly the same magnitude, whereas the ``p-p'' splitting is larger. (iii) As height increases, the ``s'' and ``p'' character of the wavefunction of the HOMO becomes mixed, and so does the heavy- and light-hole character. (iv) In alloy dots, low-lying hole states are localized inside the dot. Remarkably, in non-alloyed InAs/GaAs dots these states become localized at the interface as height increases. This localization is driven by the biaxial strain present in the nanostructure.Comment: 14 pages, 12 figure

Predicting polarization and nonlinear dielectric response of arbitrary perovskite superlattice sequences

We carry out first-principles calculations of the nonlinear dielectric response of short-period ferroelectric superlattices. We compute and store not only the total polarization, but also the Wannier-based polarizations of individual atomic layers, as a function of electric displacement field, and use this information to construct a model capable of predicting the nonlinear dielectric response of an arbitrary superlattice sequence. We demonstrate the successful application of our approach to superlattices composed of SrTiO$_3$, CaTiO$_3$, and BaTiO$_3$ layers.Comment: 5 pages, 4 figures, 2 table

Influence of non-local exchange on RKKY interactions in III-V diluted magnetic semiconductors

The RKKY interaction between substitutional Mn local moments in GaAs is both spin-direction-dependent and spatially anisotropic. In this Letter we address the strength of these anisotropies using a semi-phenomenological tight-binding model which treats the hybridization between Mn d-orbitals and As p-orbitals perturbatively and accounts realistically for the non-local exchange interaction between their spins. We show that exchange non-locality, valence-band spin-orbit coupling, and band-structure anisotropy all play a role in determining the strength of both effects. We use these results to estimate the degree of ground-state magnetization suppression due to frustrating interactions between randomly located Mn ions.Comment: 4 pages RevTeX, 2 figures included, v2: replacement because of font proble

Spin-orientation-dependent spatial structure of a magnetic acceptor state in a zincblende semiconductor

The spin orientation of a magnetic dopant in a zincblende semiconductor strongly influences the spatial structure of an acceptor state bound to the dopant. The acceptor state has a roughly oblate shape with the short axis aligned with the dopant's core spin. For a Mn dopant in GaAs the local density of states at a site 8 angstrom away from the dopant can change by as much by 90% when the Mn spin orientation changes. These changes in the local density of states could be probed by scanning tunneling microscopy to infer the magnetic dopant's spin orientation.Comment: 5 pages, 4 figure