Theory of strongly correlated electron systems. II. Including correlation effects into electronic structure calculations

We have previously shown that a division of the f-shell into two subsystems gives a better understanding of the cohesive properties as well the general behavior of lanthanide systems. In this article, we present numerical computations, using the suggested method. We show that the picture is consistent with most experimental data, e.g., the equilibrium volume and electronic structure in general. Compared with standard energy band calculations and calculations based on the self-interaction correction and LIDA + U, the f-(non-f)-mixing interaction is decreased by spectral weights of the many-body states of the f-ion. (c) 2005 Wiley Periodicals, Inc.

Towards structure-property-function relationships for eumelanin

We discuss recent progress towards the establishment of important structure-property-function relationships in eumelanins-key functional bio-macromolecular systems responsible for photoprotection and immune response in humans, and implicated in the development of melanoma skin cancer. We focus on the link between eumelanin's secondary structure and optical properties such as broad band UV-visible absorption and strong non-radiative relaxation; both key features of the photo-protective function. We emphasise the insights gained through a holistic approach combining optical spectroscopy with first principles quantum chemical calculations, and advance the hypothesis that the robust functionality characteristic of eumelanin is related to extreme chemical and structural disorder at the secondary level. This inherent disorder is a low cost natural resource, and it is interesting to speculate as to whether it may play a role in other functional bio-macromolecular systems.

Dimerlike positional correlation and resonant transmission of electromagnetic waves in aperiodic dielectric multilayers

In this paper, we investigate transmission of electromagnetic wave through aperiodic dielectric multilayers. A generic feature shown is that the mirror symmetry in the system can induce the resonant transmission, which originates from the positional correlations (for example, presence of dimers) in the system. Furthermore, the resonant transmission can be manipulated at a specific wavelength by tuning aperiodic structures with internal symmetry. The theoretical results are experimentally proved in the optical observation of aperiodic SiO2/TiO2 multilayers with internal symmetry. We expect that this feature may have potential applications in optoelectric devices such as the wavelength division multiplexing system.

Theory of strongly correlated electron systems. I. Intersite coulomb interaction and the approximation of renormalized fermions in total energy calculations

The diagrammatic strong-coupling perturbation theory (SCPT) for correlated electron systems is developed for intersite Coulomb interaction and for a nonorthogonal basis set. The construction is based on iterations of exact closed equations for many - electron Green functions (GFs) for Hubbard operators in terms of functional derivatives with respect to external sources. The graphs, which do not contain the contributions from the fluctuations of the local population numbers of the ion states, play a special role: a one-to-one correspondence is found between the subset of such graphs for the many - electron GFs and the complete set of Feynman graphs of weak-coupling perturbation theory (WCPT) for single-electron GFs. This fact is used for formulation of the approximation of renormalized Fermions (ARF) in which the many-electron quasi-particles behave analogously to normal Fermions. Then, by analyzing: (a) Sham's equation, which connects the self-energy and the exchange- correlation potential in density functional theory (DFT); and (b) the Galitskii and Migdal expressions for the total energy, written within WCPT and within ARF SCPT, a way we suggest a method to improve the description of the systems with correlated electrons within the local density approximation (LDA) to DFT. The formulation, in terms of renormalized Fermions LIDA (RF LDA), is obtained by introducing the spectral weights of the many electron GFs into the definitions of the charge density, the overlap matrices, effective mixing and hopping matrix elements, into existing electronic structure codes, whereas the weights themselves have to be found from an additional set of equations. Compared with LDA+U and self-interaction correction (SIC) methods, RF LDA has the advantage of taking into account the transfer of spectral weights, and, when formulated in terms of GFs, also allows for consideration of excitations and nonzero temperature. Going beyond the ARF SCPT, as well as RF LIDA, and taking into account the fluctuations of ion population numbers would require writing completely new codes for ab initio calculations. The application of RF LDA for ab initio band structure calculations for rare earth metals is presented in part 11 of this study (this issue). (c) 2005 Wiley Periodicals, Inc.

5,6-Dihydroxyindole-2-carboxylic acid: a first principles density functional study

We report first principles density functional calculations for 5,6-dihydroxyindole-2-carboxylic acid (DHICA) and several oxidised forms. DHICA and 5,6-dihydroxyindole (DHI) are believed to be the basic building blocks of the eumelanins. Our results show that carboxylation has a significant effect on the physical properties of the molecules. In particular, the relative stabilities and the highest occupied molecular orbital-lowest unoccupied molecular orbital gaps (calculated with the DeltaSCF method) of the various redox forms are strongly affected. We predict that, in contrast to DHI, the density of unpaired electrons, and hence the ESR signal, in DHICA is negligibly small. (C) 2004 Elsevier B.V. All rights reserved.

The application of X-ray photoelectron spectroscopy to clay science

Photo-electron spectroscopy as an analytical tool has only received limited interest in the field of mineral science. Photo-electron spectroscopy, together with Auger electron spectroscopy, gives information about the positions of the energy levels in atoms or molecules. Application of this technique on solid materials will result in information of the band structure of these materials. The principle of photo electron spectroscopy is rather simple: photons with certain energy (wavelength) are allowed to collide with an atom, molecule or a solid material. These photons can then interact with electrons present in the atoms and one of these electrons can be excited from its orbital resulting in a situation similar to a free electron plus a positively charged atom or molecule.

Bacterial community structure associated with white band disease in the elkhorn coral Acropora palmata determined using culture-independent 16S rRNA techniques

Culture-independent molecular (16S ribosomal RNA) techniques showed distinct differences in bacterial communities associated with white band disease (WBD) Type I and healthy elkhorn coral Acropora palmata. Differences were apparent at all levels, with a greater diversity present in tissues of diseased colonies. The bacterial community associated with remote, non-diseased coral was distinct from the apparently healthy tissues of infected corals several cm from the disease lesion. This demonstrates a whole-organism effect from what appears to be a localised disease lesion, an effect that has also been recently demonstrated in white plague-like disease in star coral Montastraea annularis. The pattern of bacterial community structure changes was similar to that recently demonstrated for white plague-like disease and black band disease. Some of the changes are likely to be explained by the colonisation of dead and degrading tissues by a micro-heterotroph community adapted to the decomposition of coral tissues. However, specific ribosomal types that are absent from healthy tissues appear consistently in all samples of each of the diseases. These ribotypes are closely related members of a group of alpha-proteobacteria that cause disease, notably juvenile oyster disease, in other marine organisms. It is clearly important that members of this group are isolated for challenge experiments to determine their role in the diseases.

Functionally partitioned module-based programmable architecture for wireless base-band processing

A specialised reconfigurable architecture is targeted at wireless base-band processing. It is built to cater for multiple wireless standards. It has lower power consumption than the processor-based solution. It can be scaled to run in parallel for processing multiple channels. Test resources are embedded on the architecture and testing strategies are included. This architecture is functionally partitioned according to the common operations found in wireless standards, such as CRC error correction, convolution and interleaving. These modules are linked via Virtual Wire Hardware modules and route-through switch matrices. Data can be processed in any order through this interconnect structure. Virtual Wire ensures the same flexibility as normal interconnects, but the area occupied and the number of switches needed is reduced. The testing algorithm scans all possible paths within the interconnection network exhaustively and searches for faults in the processing modules. The testing algorithm starts by scanning the externally addressable memory space and testing the master controller. The controller then tests every switch in the route-through switch matrix by making loops from the shared memory to each of the switches. The local switch matrix is also tested in the same way. Next the local memory is scanned. Finally, pre-defined test vectors are loaded into local memory to check the processing modules. This paper compares various base-band processing solutions. It describes the proposed platform and its implementation. It outlines the test resources and algorithm. It concludes with the mapping of Bluetooth and GSM base-band onto the platform.

Enhanced optical properties of the GaAsN/GaAs quantum-well structure by the insertion of InAs monolayers

Microstructural and optical properties of InAs-inserted and reference single GaAsN/GaAs quantum-well (QW) structures grown by metalorganic chemical vapor deposition were investigated using cross-sectional transmission electron microscopy and photoluminescence (PL). Significant enhancement of PL intensity and a blueshift of PL emission were observed from the InAs-inserted GaAsN/GaAs QW structure, compared with the single GaAsN/GaAs QW structure. Strain compensation and In-induced reduction of N incorporation are suggested to be two major factors affecting the optical properties. (C) 2004 American Institute of Physics.

Design of an X-band tray-type spatial power combiner using uniplanar quasi-Yagi antennas

The design of an X-band tray-type spatial power combiner, which employs uniplanar quasi-Yagi antennas (QYAs) for receiving and transmitting signals by individual amplifiers, is presented. Passive and active varieties of a seven-tray power-combining structure that includes two hard horns for uniform signal launching and combining across the tray stack are developed and measured. In order to compensate for nonuniform phase across the stack, which is caused by the nonplanar wave front of the horn antennas, Schiffman phase shifters are implemented in individual trays. The experimental-results show an improved performance of the investigated tray-type power combiner when the proposed phase-error compensation is implemented. (C) 2004 Wiley Periodicals, Inc.

Electromagnetic modeling of conformal wideband and multi-band patch antennas by bridging a solid-object modeler with MoM software

The advantages of antennas that can resemble the shape of the body to which they are attached are obvious. However, electromagnetic modeling of such unusually shaped antennas can be difficult. In this paper, the commercially available software SolidWorks(TM) is used for accurately drawing complex shapes in conjunction with the electromagnetic software FEKO(TM) to model the EM behavior of conformal antennas. The application of SolidWorks and custom-written software allows all the required information that forms the analyzed structure to be automatically inserted into FEKO, and gives the user complete control over the antenna being modeled. This approach is illustrated by a number of simulation examples of single, wideband, multi-band planar and curved patch antennas.

A low-profile dual-band antenna for a wireless LAN access point

The design of dual-band 2.45/5.2 GHz antenna for an acces point of a Wireless Local Area Network (LAN) is presented. The proposed antenna is formed by a Radial Line Slot Array (RLSA) operating at 2.4 GHz and a Microstrip patch working at 5.2 GHz, both featuring circular polarization. The design of this antenna system is accomplished using commercially available Finite Element software. High Frequency Structure Simulator (HFSS) of Ansoft and an in-house developed iteration procedure. The performance of the designed antenna is assessed in terms of return loss (RL), radiation pattern and polarization purity in the two frequency bands.

Investigations into a dual band 2.4/5.2GHz antenna for WLAN applications

The design of a dual-band 2.45/5.2 GHz antenna for an access point of a wireless local area network (WLAN) is presented. The proposed antenna is formed by an assembly of a radial line slot array (RLSA) operating at 2.4 GHz and a microstrip patch working at 5.2 GHz. The design of this antenna system is accomplished using commercially available finite element software, high frequency structure simulator (HFSS), of Ansoft. The performance of the designed antenna is assessed in terms of return loss (RL), radiation pattern and polarization purity in the two investigated frequency bands.