28 research outputs found
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 (), when compared with the normal
diffusive behavior (). 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 , for size particles is extended to
the case and the KPZ result is predicted for all values of .Comment: 4 pages, 3 figure
Nuclear Magnetic Resonance (NMR) Studies of Diffusivity and Diffusion Mechanisms of Hydrogen in Tantalum*
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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