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

Autumn Management of Grass-legume Pasture

Duration of autumn grazing may affect the long-term balance of grass and legume in a sward. Effects of early and late autumn closing dates were studied on productivity and morphology of orchardgrass (Dactylis glomerata) and white clover (Trifolium repens) in replicated grazed swards. Early-closed paddocks continued to accumulate herbage during autumn, resulting in greater winter senescence than late-closed paddocks. Spring-cut herbage mass was not affected by autumn management; however, late closing had significantly more clover than early closing. Early-closed paddocks were grass domlnanl, with few relatively large tillers and few clover growing points compared with late-closed paddocks at the end of each grazing season. Late closing resulted in more than twice as many clover growing points as early-closed. Stolon mass was greater, but starch and total non-structural carbohydrate contents were less during autumn in late- than in early-closed paddocks. Improvement in clover growing point density and stolon mass in the late-closed treatment may favour clover persistence in mixed swards

Thermally stimulated H emission and diffusion in hydrogenated amorphous silicon

We report first principles ab initio density functional calculations of hydrogen dynam- ics in hydrogenated amorphous silicon. Thermal motion of the host Si atoms drives H diffusion, as we demonstrate by direct simulation and explain with simple models. Si-Si bond centers and Si ring centers are local energy minima as expected. We also describe a new mechanism for break- ing Si-H bonds to release free atomic H into the network: a fluctuation bond center detachment (FBCD) assisted diffusion. H dynamics in a-Si:H is dominated by structural fluctuations intrinsic to the amorphous phase not present in the crystal.Comment: 4 pages, 5 figures, In press EPL (Jun. 2007

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.

Approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon with inner voids

We have performed an approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon (a-Si:H) using a molecular dynamics method. A 216 atom model for pure amorphous silicon (a-Si) has been employed as a starting point for our a-Si:H models with voids that were made by removing a cluster of silicon atoms out of the bulk and terminating the resulting dangling bonds with hydrogens. Our calculation shows that the presence of voids leads to localized low energy (30-50 cm^{-1}) states in the vibrational spectrum of the system. The nature and localization properties of these states are analyzed by various visualization techniques.Comment: 15 pages with 6 PS figures, to appear in PRB in December 199

The spin angular gradient approximation in the density functional theory

A spin angular gradient approximation for the exchange correlation magnetic field in the density functional formalism is proposed. The usage of such corrections leads to a consistent spin dynamical approach beyond the local approximation. The proposed technique does not contain any approximations for the form of potential and can be used in modern full potential band structure methods. The obtained results indicate that the direct 'potential' exchange in 3d magnets is rather small compared to the indirect 'kinetic' exchange, thus justifies the dynamical aspect of the local density approximation in 3d metals

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

Study of electron-irradiated silicon thin films using transient photocurrent spectroscopy

Electron irradiation of silicon thin films creates localised states, which degrade theiropto-electronic properties. We present a series of transient photocurrent spectroscopy (TPC)measurements on electron-irradiated amorphous and microcrystalline silicon films, annealed atprogressively increasing temperatures. This has enabled localised states associated with bothdangling bonds and conduction band tails to be examined over a wide energy range.Trends inthe evolution of the DOS following electron irradiation followed by isochronal annealing stepsindicate reductions in the deep defect density,which correlate with spin density. We also find asteepening of the conduction band tail slope in amorphous silicon on annealing. Both defectdensity and tail slope may be restored close to as-prepared material values. Earlier CPM dataare re-examined, and a similar trend in the valence band tail slope is indicated. Computersimulations predict that following e-irradiation changes in deep defect density primarily controlsolar cell performance, and will tend to obscure effects related to band tails

Reliability and accuracy of straightforward measurements for liver volume determination in ultrasound and computed tomography compared to real volumetry

To evaluate the suitability of volume index measurement (VI) by either ultrasound (US) or computed tomography (CT) for the assessment of liver volume. Fifty-nine patients, 21 women, with a mean age of 66.8 ± 12.6 years underwent US of the liver followed immediately by abdominal CT. In US and CT imaging dorsoventral, mediolateral and craniocaudal liver diameters in their maximum extensions were assessed by two observers. VI was calculated by multiplication of the diameters divided by a constant (3.6). The liver volume determined by a manual segmentation in CT (“true liver volume”) served as gold standard. True liver volume and calculated VI determined by US and CT were compared using Bland–Altman analysis. Mean differences of VI between observers were − 34.7% (− 90.1%; 20.7%) for the US-based and 1.1% (− 16.1%; 18.2%) for the CT-based technique, respectively. Liver volumes determined by semi-automated segmentation, US-based VI and CT-based VI, were as follows: 1.500 ± 347cm3; 863 ± 371cm3; 1.509 ± 432cm3. Results showed a great discrepancy between US-based VI and true liver volume with a mean bias of 58.3 ± 66.9%, and high agreement between CT-based VI and true liver volume with a low mean difference of 4.4 ± 28.3%. Volume index based on CT diameters is a reliable, fast and simple approach for estimating liver volume and can therefore be recommended for clinical practice. The usage of US-based volume index for assessment of liver volume should not be used due to its low accuracy of US in measurement of liver diameters