The influence of muffin-tin approximation on energy band gap

The influence of muffin-tin approximation on energy band gap was studied using LMTO-ASA (Linear Muffin-Tin Orbital-Atomic Sphere Approximation) approach. Since the diverse data are available for LaX(X=N, P, As, Sb), they are presented in our research as an example in order to test the reliability of our results. Four groups of muffin-tin radii were chosen, they were the fitted muffin-tin radii based on the optical properties of the crystals (the first), 1 : 1 for La : X(the second), 1.5 : 1 for La : X(the third), and a group of radii derived by making the charge in the interstitial space to be zero(the fourth). The results show that the fitted muffin-tin radii (the first group) give the best results compared with experimental values, and the predicted energy band gaps are very sensitive to the choice of muffin-tin radius in comparison with the other groups. The second and the third delivered results somewhere in between, while the fourth provided the worst results compared with the other groups. For the same crystal, with the increase of muffin-tin radius of lanthanum, the calculated energy band gaps decreased, going from semi-conductor to semimetal. This again clearly indicated the sensitivity of energy band structure on muffin-tin approximation.

Transformation optics with photonic band gap media.

We introduce a class of optical media based on adiabatically modulated, dielectric-only, and potentially extremely low-loss, photonic crystals (PC). The media we describe represent a generalization of the eikonal limit of transformation optics (TO). The basis of the concept is the possibility to fit some equal frequency surfaces of certain PCs with elliptic surfaces, allowing them to mimic the dispersion relation of light in anisotropic effective media. PC cloaks and other TO devices operating at visible wavelengths can be constructed from optically transparent substances such as glasses, whose attenuation coefficient can be as small as 10 dB/km, suggesting the TO design methodology can be applied to the development of optical devices not limited by the losses inherent to metal-based, passive metamaterials.

Three-dimensional macroporous silicon photonic crystal with large photonic band gap

Three-dimensional photonic crystals based on macroporous silicon are fabricated by photoelectrochemical etching and subsequent focused-ion-beam drilling. Reflection measurements show a high reflection in the range of the stopgap and indicate the spectral position of the complete photonic band gap. The onset of diffraction which might influence the measurement is discussed.

Efficient modelling technique for fractal electromagnetic band-gap arrays

An efficient modelling technique is proposed for the analysis of a fractal-element electromagnetic band-gap array. The modelling is based on a method of moments modal analysis in conjunction with an interpolation scheme, which significantly accelerates the computations. The plane-wave and the surface-wave responses of the structure have been studied by means of transmission coefficients and dispersion diagrams. The multiband properties and the compactness of the proposed structure are presented. The technique is general and can be applied to arbitrary-shaped element geometries.

Effect of spatial nonlocality on the density functional band gap

We show that for a large class of exchange-correlation functionals the local exchange-correlation potential obtained within an optimized effective potential severely underestimates the band gap. On the other hand, the corresponding nonlocal potential obtained from a generalized Kohn-Sham scheme provides a much better description of the band gap, in good agreement with experiments. These results strongly indicate that a local exchange-correlation potential, however good the exchange-correlation approximation, cannot capture the delicate interplay between correlation effects and spatial localization in the KS band structure, unless the (cumbersome) contribution from the derivative discontinuity of the exchange-correlation energy functional is considered.

Density functionals from many-body perturbation theory: The band gap for semiconductors and insulators

Theoretically the Kohn-Sham band gap differs from the exact quasiparticle energy gap by the derivative discontinuity of the exchange-correlation functional. In practice for semiconductors and insulators the band gap calculated within any local or semilocal density approximations underestimates severely the experimental energy gap. On the other hand, calculations with an "exact" exchange potential derived from many-body perturbation theory via the optimized effective potential suggest that improving the exchange-correlation potential approximation can yield a reasonable agreement between the Kohn-Sham band gap and the experimental gap. The results in this work show that this is not the case. In fact, we add to the exact exchange the correlation that corresponds to the dynamical (random phase approximation) screening in the GW approximation. This accurate exchange-correlation potential provides band structures similar to the local density approximation with the corresponding derivative discontinuity that contributes 30%-50% to the energy gap. Our self-consistent results confirm substantially the results for Si and other semiconductors obtained perturbatively [R. W. Godby , Phys. Rev. B 36, 6497 (1987)] and extend the conclusion to LiF and Ar, a wide-gap insulator and a noble-gas solid. (c) 2006 American Institute of Physics.

Broad-Band Gap Coupled Microstrip Antenna

A microstrip antenna with large bandwidth is developed using a parasitic technique . Compared to the available wide-baud antennas,the proposed antenna structure is very compact and gives a lessdistorted radiation pattern with frequency . An impedance bandwidth,eight times that of a conventional patch antenna of the same size, Isachieved. The concept of coupled microstrip line model Is extended fortheoretical interpretation of the impedance loci

Growth and characterization of nanostructured wide band gap semiconductors for optoelectronic applications

Department of Physics, Cochin University of Science and Technology

Studies on the optical band gap and cluster size of the polyaniline thin films irradiated with swift heavy Si ions

Polyaniline thin films prepared by RF plasma polymerisation were irradiated with 92MeV Si ions for various fluences of 1 1011, 1 1012 and 1 1013 ions/cm2. FTIR and UV–vis–NIR measurements were carried out on the pristine and Si ion irradiated polyaniline thin films for structural evaluation and optical band gap determination. The effect of swift heavy ions on the structural and optical properties of plasma-polymerised aniline thin film is investigated. Their properties are compared with that of the pristine sample. The FTIR spectrum indicates that the structure of the irradiated sample is altered. The optical studies show that the band gap of irradiated thin film has been considerably modified. This has been attributed to the rearrangement in the ring structure and the formation of CRC terminals. This results in extended conjugated structure causing reduction in optical band gap