Electronic Structure of Dangling Bonds in Amorphous Silicon Studied via a Density-Matrix Functional Method

A structural model of hydrogenated amorphous silicon containing an isolated dangling bond is used to investigate the effects of electron interactions on the electronic level splittings, localization of charge and spin, and fluctuations in charge and spin. These properties are calculated with a recently developed density-matrix correlation-energy functional applied to a generalized Anderson Hamiltonian, consisting of tight-binding one-electron terms parametrizing hydrogenated amorphous silicon plus a local interaction term. The energy level splittings approach an asymptotic value for large values of the electron-interaction parameter U, and for physically relevant values of U are in the range 0.3-0.5 eV. The electron spin is highly localized on the central orbital of the dangling bond while the charge is spread over a larger region surrounding the dangling bond site. These results are consistent with known experimental data and previous density-functional calculations. The spin fluctuations are quite different from those obtained with unrestricted Hartree-Fock theory.Comment: 6 pages, 6 figures, 1 tabl

Systematic Study of Electron Localization in an Amorphous Semiconductor

We investigate the electronic structure of gap and band tail states in amorphous silicon. Starting with two 216-atom models of amorphous silicon with defect concentration close to the experiments, we systematically study the dependence of electron localization on basis set, density functional and spin polarization using the first principles density functional code Siesta. We briefly compare three different schemes for characterizing localization: information entropy, inverse participation ratio and spatial variance. Our results show that to accurately describe defect structures within self consistent density functional theory, a rich basis set is necessary. Our study revealed that the localization of the wave function associated with the defect states decreases with larger basis sets and there is some enhancement of localization from GGA relative to LDA. Spin localization results obtained via LSDA calculations, are in reasonable agreement with experiment and with previous LSDA calculations on a-Si:H models.Comment: 16 pages, 11 Postscript figures, To appear in Phys. Rev.

Exact results for the reactivity of a single-file system

We derive analytical expressions for the reactivity of a Single-File System with fast diffusion and adsorption and desorption at one end. If the conversion reaction is fast, then the reactivity depends only very weakly on the system size, and the conversion is about 100%. If the reaction is slow, then the reactivity becomes proportional to the system size, the loading, and the reaction rate constant. If the system size increases the reactivity goes to the geometric mean of the reaction rate constant and the rate of adsorption and desorption. For large systems the number of nonconverted particles decreases exponentially with distance from the adsorption/desorption end.Comment: 4 pages, 2 figure

Anomalous tag diffusion in the asymmetric exclusion model with particles of arbitrary sizes

Anomalous behavior of correlation functions of tagged particles are studied in generalizations of the one dimensional asymmetric exclusion problem. In these generalized models the range of the hard-core interactions are changed and the restriction of relative ordering of the particles is partially brocken. The models probing these effects are those of biased diffusion of particles having size S=0,1,2,..., or an effective negative "size" S=-1,-2,..., in units of lattice space. Our numerical simulations show that irrespective of the range of the hard-core potential, as long some relative ordering of particles are kept, we find suitable sliding-tag correlation functions whose fluctuations growth with time anomalously slow ($t^{{1/3}}$), when compared with the normal diffusive behavior ($t^{{1/2}}$). These results indicate that the critical behavior of these stochastic models are in the Kardar-Parisi-Zhang (KPZ) universality class. Moreover a previous Bethe-ansatz calculation of the dynamical critical exponent $z$, for size $S \geq 0$ particles is extended to the case $S<0$ and the KPZ result $z=3/2$ is predicted for all values of $S \in {Z}$.Comment: 4 pages, 3 figure

Nuclear spin polarization of solid deuterium-tritium

It appears that parallel alignment of deuteron and triton magnetic moments increases the cross section of the nuclear reaction T(d,n) He/sup 4/ by 50%, thereby promising a laser driver of perhaps half the original energy. Both ''brute-force'' and dynamic nuclear polarization are considered, and the many potential problems of the latter are considered. High nuclear polarization by the dynamic technique requires a small nucleus-to-unpaired electron ratio, a long longitudinal nuclear relaxation time and a short longitudinal electron relaxation time. Normal D-T is shown to be inadequate, and enriched and possibly very pure molecular DT will be required. The key variable is the nuclear relaxation time, which can either depend on the interaction with rotationally excited impurity molecules or on paramagnetic defects formed by the tritium radiation. Radiation-induced DT decomposition and rotational catalysis will combat one another to affect the DT purity. The expected atom density and fractionation effects are considered. There exists one frequency at which both D and T atoms can be pumped