We provide here a roadmap for modeling silicon nano-devices with one or two group V donors (D). We discuss systems containing one or two electrons, that is, D(0), D(-), D(+)(2) and D(0)(2) centers. The impact of different levels of approximation is discussed. The most accurate instances--for which we provide quantitative results--are within multivalley effective mass including the central cell correction and a configuration interaction account of the electron-electron correlations. We also derive insightful, yet less accurate, analytical approximations and discuss their validity and limitations--in particular, for a donor pair, we discuss the single orbital LCAO method, the Hückel approximation and the Hubbard model. Finally, we connect these results with recent experiments on devices with few dopants.

We study the effect of uniform uniaxial strain on the ground state electronic configuration of a thin film manganite. Our model Hamiltonian includes the double-exchange, the Jahn-Teller electron-lattice coupling, and the antiferromagnetic superexchange. The strain arises due to the lattice mismatch between an insulating substrate and a manganite which produces a tetragonal distortion. This is included in the model via a modification of the hopping amplitude and the introduction of an energy splitting between the Mn eg levels. We analyze the bulk properties of half-doped manganites and the electronic reconstruction at the interface between a ferromagnetic and metallic manganite and the insulating substrate. The strain drives an orbital selection modifying the electronic properties and the magnetic ordering of manganites and their interfaces.

We analyze the valley composition of one electron bound to a shallow donor close to a Si/barrier interface as a function of an applied electric field. A full six-valley effective mass model Hamiltonian is adopted. For low fields, the electron ground state is essentially confined at the donor. At high fields the ground state is such that the electron is drawn to the interface, leaving the donor practically ionized. Valley splitting at the interface occurs due to the valley-orbit coupling, V I vo = |V I vo |e iθ . At intermediate electric fields, close to a characteristic shuttling field, the electron states may constitute hybridized states with valley compositions different from the donor and the interface ground states. The full spectrum of energy levels shows crossings and anti-crossings as the field varies. The degree of level repulsion, thus the width of the anti-crossing gap, depends on the relative valley compositions, which vary with |V I vo |, θ and the interface-donor distance. We focus on the valley configurations of the states involved in the donor-interface tunneling process, given by the anti-crossing of the three lowest eigenstates. A sequence of two anti-crossings takes place and the complex phase θ affects the symmetries of the eigenstates and level anti-crossing gaps. We discuss the implications of our results on the practical manipulation of donor electrons in Si nanostructures.

Quantum electronic devices at the single impurity level demand an understanding of the physical attributes of dopants at an unprecedented accuracy. Germanium-based technologies have been developed recently, creating a necessity to adapt the latest theoretical tools to the unique electronic structure of this material. We investigate basic properties of donors in Ge which are not known experimentally, but are indispensable for qubit implementations. Our approach provides a description of the wavefunction at multiscale, associating microscopic information from Density Functional Theory and envelope functions from state of the art multivalley effective mass calculations, including a central cell correction designed to reproduce the energetics of all group V donor species (P, As, Sb and Bi). With this formalism, we predict the binding energies of negatively ionized donors (D − state). Furthermore, we investigate the signatures of buried donors to be expected from Scanning Tunneling Microscopy (STM). The naive assumption that attributes of donor electrons in other semiconductors may be extrapolated to Ge is shown to fail, similar to earlier attempts to recreate in Si qubits designed for GaAs. Our results suggest that the mature techniques available for qubit realizations may be adapted to germanium to some extent, but the peculiarities of the Ge band structure will demand new ideas for fabrication and control.

A Free access tool based on a pedestrian-vehicle collision model is presented. The model permitted the qualitative and quantitative description of the event's whole dynamic by segments called pre-collision, collision, and postcollision. Furthermore, it enabled the determination of the magnitude of the vehicle's initial speed before the collision with a pedestrian and the location of the point position of impact on the road where the accident occurred. The model's inputs are related to the evidence collected at the scene, which provides a checklist platform for supporting investigators' fieldwork. Additionally, the pre-collision segment permitted the investigators to develop an avoidability study that may contribute to road safety evaluation. The model was validated, comparing the results statistically with experimental cases developed with dummies, bodies, and reconstructed cases. It is shown that there is no significant difference, thus verifying its functionality. The tool is available as a mobile app in Spanish and English, allowing significant affordability to investigators from some low and middle-income countries.