Theory of the Stark Effect for P donors in Si

We develop a multi-valley effective mass theory for substitutional donors in silicon in an inhomogeneous environment. Valley-orbit coupling is treated perturbatively. We apply the theory to the Stark effect in Si:P. The method becomes more accurate at high fields, and it is designed to give correct experimental binding energies at zero field. Unexpectedly, the ground state energy for the donor electron is found to increase with electric field as a consequence of spectrum narrowing of the 1s manifold. Our results are of particular importance for the Kane quantum computer.Comment: published versio

Spectrometer for Hard X-Ray Free Electron Laser Based on Diffraction Focusing

X-ray free electron lasers (XFELs) generate sequences of ultra-short, spatially coherent pulses of x-ray radiation. We propose the diffraction focusing spectrometer (DFS), which is able to measure the whole energy spectrum of the radiation of a single XFEL pulse with an energy resolution of $\Delta E/E\approx 2\times 10^{-6}$. This is much better than for most modern x-ray spectrometers. Such resolution allows one to resolve the fine spectral structure of the XFEL pulse. The effect of diffraction focusing occurs in a single crystal plate due to dynamical scattering, and is similar to focusing in a Pendry lens made from the metamaterial with a negative refraction index. Such a spectrometer is easier to operate than those based on bent crystals. We show that the DFS can be used in a wide energy range from 5 keV to 20 keV.Comment: 9 pages, 8 figures, 2 table

Thermal analysis of submicron nanocrystalline diamond films

The thermal properties of sub-μm nanocrystalline diamond films in the range of 0.37–1.1 μm grown by hot filament CVD, initiated by bias enhanced nucleation on a nm-thin Si-nucleation layer on various substrates, have been characterized by scanning thermal microscopy. After coalescence, the films have been outgrown with a columnar grain structure. The results indicate that even in the sub-μm range, the average thermal conductivity of these NCD films approaches 400 W m− 1 K− 1. By patterning the films into membranes and step-like mesas, the lateral component and the vertical component of the thermal conductivity, k<sub>lateral</sub> and k<sub>vertical</sub>, have been isolated showing an anisotropy between vertical conduction along the columns, with k<sub>vertical</sub> ≈ 1000 W m− 1 K− 1, and a weaker lateral conduction across the columns, with k<sub>lateral</sub> ≈ 300 W m− 1 K− 1

The range of the tangential Cauchy-Riemann system on a CR embedded manifold

We prove that every compact, pseudoconvex, orientable, CR manifold of \C^n, bounds a complex manifold in the $C^\infty$ sense. In particular, the tangential Cauchy-Riemann system has closed range

Effective mass theory of monolayer \delta-doping in the high-density limit

Monolayer \delta-doped structures in silicon have attracted renewed interest with their recent incorporation into atomic-scale device fabrication strategies as source and drain electrodes and in-plane gates. Modeling the physics of \delta-doping at this scale proves challenging, however, due to the large computational overhead associated with ab initio and atomistic methods. Here, we develop an analytical theory based on an effective mass approximation. We specifically consider the Si:P materials system, and the limit of high donor density, which has been the subject of recent experiments. In this case, metallic behavior including screening tends to smooth out the local disorder potential associated with random dopant placement. While smooth potentials may be difficult to incorporate into microscopic, single-electron analyses, the problem is easily treated in the effective mass theory by means of a jellium approximation for the ionic charge. We then go beyond the analytic model, incorporating exchange and correlation effects within a simple numerical model. We argue that such an approach is appropriate for describing realistic, high-density, highly disordered devices, providing results comparable to density functional theory, but with greater intuitive appeal, and lower computational effort. We investigate valley coupling in these structures, finding that valley splitting in the low-lying \Gamma band grows much more quickly than the \Gamma-\Delta band splitting at high densities. We also find that many-body exchange and correlation corrections affect the valley splitting more strongly than they affect the band splitting

Donor Electron Wave Functions for Phosphorus in Silicon: Beyond Effective Mass Theory

We calculate the electronic wave-function for a phosphorus donor in silicon by numerical diagonalisation of the donor Hamiltonian in the basis of the pure crystal Bloch functions. The Hamiltonian is calculated at discrete points localised around the conduction band minima in the reciprocal lattice space. Such a technique goes beyond the approximations inherent in the effective-mass theory, and can be modified to include the effects of altered donor impurity potentials, externally applied electro-static potentials, as well as the effects of lattice strain. Modification of the donor impurity potential allows the experimentally known low-lying energy spectrum to be reproduced with good agreement, as well as the calculation of the donor wavefunction, which can then be used to calculate parameters important to quantum computing applications.Comment: 10 pages, 5 figure

Exact-exchange density-functional theory for quasi-two-dimensional electron gases

A simple exact-exchange density-functional method for a quasi-two-dimensional electron gas with variable density is presented. An analytical expression for the exact-exchange potential with only one occupied subband is provided, without approximations. When more subbands are occupied the exact-exchange potential is obtained numerically. The theory shows that, in contradiction with LDA, the exact-exchange potential exhibits discontinuities and the system suffers a zero-temperature first-order transition each time a subband is occupied. Results suggesting that the translational symmetry might be spontaneously broken at zero temperature are presented. An extension of the theory to finite temperatures allows to describe a drop in the intersubband spacing in good quantitative agreement with recent experiments.Comment: 14 pages, 3 figure

The Taylor Estimate of Recoverable Strains in Shape-Memory Polycrystals

Shape-memory behavior ls the ability of ccrwin materials to recover, on heating, apparently plastic deformation sustained below a critical temperature. Some materials have good shape-memory behavior as single crystals but little or none as polycrystals, while others have good shape-memory behavior even as polycrystals. Bhattacharya and Kohn (1996. 1997) have proposed a framework to understand this difference. They use energy minimization and the Taylor estimate to argue that the recoverable strains in a polycrystal depend not only on the texture of the polycrystal and the transformation, but critically on the change in symmetry during the underlying martensitic phase transformation. Their results agree with the experimental observations. Shu and Bhattacharya (1997) have also used the Taylor estimate to study the effect of texture in polycrys- tals of Nickel-Titanium and Copper based shape-memory alloys. The use of the Taylor estimate was evaluated in some detail in Bhattacharya and Kohn ( 1997) and more recently in Shu and Bhattacharya (1997) and Shu (1997). In this short report, we summarize the model of recoverable strain and discuss some results that allow us to evaluate the Taylor estimate

Multiscale simulations in simple metals: a density-functional based methodology

We present a formalism for coupling a density functional theory-based quantum simulation to a classical simulation for the treatment of simple metallic systems. The formalism is applicable to multiscale simulations in which the part of the system requiring quantum-mechanical treatment is spatially confined to a small region. Such situations often arise in physical systems where chemical interactions in a small region can affect the macroscopic mechanical properties of a metal. We describe how this coupled treatment can be accomplished efficiently, and we present a coupled simulation for a bulk aluminum system.Comment: 15 pages, 7 figure