Experimentally Constrained Molecular Relaxation: The case of hydrogenated amorphous silicon

We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22 % hydrogen were constructed. Starting from a random configuration, using physically relevant constraints, {\it ab initio} interactions and the experimental static structure factor, we construct realistic models of hydrogenated amorphous silicon. Our models confirm the presence of a high frequency localized band in the vibrational density of states due to Si-H vibration that has been observed in a recent vibrational transient grating measurements on plasma enhanced chemical vapor deposited films of hydrogenated amorphous silicon.Comment: 13 pages, 4 figure

Assessment of Groundwater Quality and its Suitability for Domestic and Agricultural Purposes in parts of the Central Region, Ghana

Groundwater in parts of the Central Region of Ghana was assessed to determine its suitability for domestic use and irrigation activities. Stiff and Piper diagrams show that the predominant water type in the area is Na-Cl, which is characterized by relatively high salinities. This water type occurs in aquifers underlying six coastal districts, namely; Abura-Asebu-Kwamankese (AA), Mfantseman (MF), Gomoa East (GE), Awutu Senya (AwS), Effutu (EF) and Cape Coast (CC). Other water types are Ca-HCO3, Ca-SO4 and Ca-Cl, that occur in districts located further away from the coast. Silicate weathering and ion exchange are identified as the geochemical processes responsible for the various ions in the groundwater. Possible processes that could be responsible for the source of Na+ and Cl- are sea water intrusion and dissolution of minerals. The results also show that the groundwater is mainly supersaturated with respect to both calcite and gypsum, indicating high concentrations of both bicarbonate and sulfate ions in solution. This is associated with considerable enrichment of the groundwater with sulfate, bicarbonate, and calcium ions. On a Wilcox diagram, the groundwater samples, mainly from the districts coded as AA, TLD, AS and AN, which are located away from the coast, plot within the “excellent to good” category, suggesting that water from the area is of acceptable quality for irrigation purposes. Similarly, Sodium Adsorption Ratio (SAR) and conductivity values for the groundwater in the AA, TLD, AS and AN districts indicate low SAR and low to medium salinity respectively. Groundwater in aquifers underlying these districts is therefore suitable for irrigation. Generally, groundwater samples from locations along the coast have high salinity and are not suitable for domestic and irrigation purposes. However, about 72% of the water samples predominantly in districts located away from the sea is suitable for the purposes stated

A Density Functional Study of Atomic Hydrogen and Oxygen Chemisorption on the Relaxed (0001) Surface of Double Hexagonal Close Packed Americium

Ab initio total energy calculations within the framework of density functional theory have been performed for atomic hydrogen and oxygen chemisorption on the (0001) surface of double hexagonal packed americium using a full-potential all-electron linearized augmented plane wave plus local orbitals method. Chemisorption energies were optimized with respect to the distance of the adatom from the relaxed surface for three adsorption sites, namely top, bridge, and hollow hcp sites, the adlayer structure corresponding to coverage of a 0.25 monolayer in all cases. Chemisorption energies were computed at the scalar-relativistic level (no spin-orbit coupling NSOC) and at the fully relativistic level (with spin-orbit coupling SOC). The two-fold bridge adsorption site was found to be the most stable site for O at both the NSOC and SOC theoretical levels with chemisorption energies of 8.204 eV and 8.368 eV respectively, while the three-fold hollow hcp adsorption site was found to be the most stable site for H with chemisorption energies of 3.136 eV at the NSOC level and 3.217 eV at the SOC level. The respective distances of the H and O adatoms from the surface were found to be 1.196 Ang. and 1.164 Ang. Overall our calculations indicate that chemisorption energies in cases with SOC are slightly more stable than the cases with NSOC in the 0.049-0.238 eV range. The work functions and net magnetic moments respectively increased and decreased in all cases compared with the corresponding quantities of bare dhcp Am (0001) surface. The partial charges inside the muffin-tins, difference charge density distributions, and the local density of states have been used to analyze the Am-adatom bond interactions in detail. The implications of chemisorption on Am 5f electron localization-delocalization are also discussed.Comment: 9 Tables, 5 figure

Small-Angle X-Ray Scattering in Amorphous Silicon: A Computational Study

We present a computational study of small-angle x-ray scattering (SAXS) in amorphous silicon (α-Si) with particular emphasis on the morphology and microstructure of voids. The relationship between the scattering intensity in SAXS and the three-dimensional structure of nanoscale inhomogeneities or voids is addressed by generating large high-quality (α-Si networks with 0.1%–0.3% volume concentration of voids, as observed in experiments using SAXS and positron annihilation spectroscopy. A systematic study of the variation of the scattering intensity in the small-angle scattering region with the size, shape, number density, and the spatial distribution of the voids in the networks is presented. Our results suggest that the scattering intensity in the small-angle region is particularly sensitive to the size and the total volume fraction of the voids, but the effect of the geometry or shape of the voids is less pronounced in the intensity profiles. A comparison of the average size of the voids obtained from the simulated values of the intensity, using the Guinier approximation and Kratky plots, with that of the same from the spatial distribution of the atoms in the vicinity of void surfaces is presented

Electronic structure and magnetic state of transuranium metals under pressure

Electronic structure of bcc Np, fcc Pu, Am, and Cm pure metals under pressure has been investigated employing the LDA+U method with spin-orbit coupling (LDA+U+SO). Magnetic state of the actinide ions was analyzed in both LS and jj coupling schemes to reveal the applicability of corresponding coupling bases. It was demonstrated that whereas Pu and Am are well described within the jj coupling scheme, Np and Cm can be described appropriately neither in {m-sigma}, nor in {jmj} basis, due to intermediate coupling scheme realizing in these metals that requires some finer treatment. The LDA+U+SO results for the considered transuranium metals reveal bands broadening and gradual 5f electron delocalization under pressure.Comment: 5 pages, 5 figure

Information-Driven Inverse Approach to Disordered Solids: Applications to Amorphous Silicon

© Physical Review Materials Publisher\u27s Versio

Atomistic modeling of amorphous silicon carbide: An approximate first-principles study in constrained solution space

Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart initial configurations that conform essential geometrical and structural aspects of the materials obtained from experimental data, which is subsequently driven via first-principles force-field to obtain the best solution in a reduced solution space. A combination of a priori information (primarily structural and topological) along with the ab-initio optimization of the total energy makes it possible to model large system size (1000 atoms) without compromising the quantum mechanical accuracy of the force-field to describe the complex bonding chemistry of Si and C. The structural, electronic and the vibrational properties of the models have been studied and compared to existing theoretical models and available data from experiments. We demonstrate that the approach is capable of producing large, realistic configurations of a-SiC from first-principles simulation that display excellent structural and electronic properties of a-SiC. Our study reveals the presence of predominant short-range order in the material originating from heteronuclear Si-C bonds with coordination defect concentration as small as 5% and the chemical disorder parameter of about 8%.Comment: 16 pages, 7 figure

Density functional study of the actinide nitrides

The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic properties of the actinide compounds AnN (An = Ac, Th, Pa, U, Np, Pu, Am). The theoretical formalism used is the generalized gradient approximation to density functional theory (GGA-DFT) with the Perdew-Burke-Ernzerhof (PBE) exchange-correlation functional. Each compound has been studied at six levels of theory: non-magnetic (NM), non-magnetic with spin-orbit coupling (NM+SOC), ferromagnetic (FM), ferromagnetic with spin-orbit coupling (FM+SOC), anti-ferromagnetic (AFM), and anti-ferromagnetic with spin-orbit coupling (AFM+SOC). The structural parameters, bulk moduli, densities of states, and charge distributions have been computed and compared to available experimental data and other theoretical calculations published in the literature. The total energy calculations indicate that the lowest energy structures of AcN, ThN, and PaN are degenerate at the NM+SOC, FM+SOC, and AFM+SOC levels of theory with vanishing total magnetic moments in the FM+SOC and AFM+SOC cases, making the ground states essentially non-magnetic with spin-orbit interaction. The ground states of UN, NpN, PuN, and AmN are found to be FM+SOC at the level of theory used in the present computations. The nature of the interactions between the actinide metals and nitrogen atom, and the implications on 5f electron delocalization and localization are discussed in detail.Comment: 5 tables, 12 figure

Footballers' Image Rights in the New Media Age

Image rights, broadly defined as the commercial appropriation of someone's personality, including indices of their image, voice, name and signature, have become increasingly important in the political economy of media sport. A range of legal, economic and political arguments have developed in the UK as to what image rights actually are, their legal efficacy and their potential impact on developments in the long-standing relationship between sport and the media. This paper focuses on the problematic definition of the term in the UK context and how it relates to certain economic and commercial transformations in British football. Using the English Premier League and the ‘celebrity footballer’ David Beckham as its primary focus, the paper traces the rise of image rights clauses in player contracts. This process is analysed in the context of rapid and dramatic change in the media coverage of the sport. The paper focuses on the growing legal complexities of protecting star images in relation to the Internet and the wider issues of football, fandom and popular culture