Electron-phonon renormalization in cuprate superconductors

Electron-phonon (e-ph) renormalization effects in a model cuprate system CaCuO2 are studied by employing density functional theory based methods. Whereas calculations based on the local spin-density approximation (LSDA) predicts negligible e-ph coupling effects of the half-breathing Cu-O bond stretching mode, the inclusion of a screened on-site Coulomb interaction (U) in the LSDA+U calculations greatly enhances the e-ph coupling strength of this mode. The full-breathing mode, on the other hand, shows a much weaker e-ph renormalization effect.     

Deformation potentials of the direct gap of diamond

The deformation potentials corresponding to uniaxial, hydrostatic stress and Raman phonons are calculated with the LMTO-method for the Γ₂₅, and Γ₁₅ states of the direct gap of diamond. They are compared with the results of other calculations and with available experimental data.     

Excitons in direct band gap cubic semiconductors

Perturbation is applied to study of the Wannier-Mott excitons in direct band gap cubic semiconductors with a fourfold degenerate highest valence band. The fine structure of exciton energy levels is investigated. General formulae are derived for the matrix elements of the perturbation. From these expressions it is straightforward to obtain values of the fine structure splittings of the energy levels and the wave functions of corresponding staes in any order of perturbation theory. A comparison with results of previous works is made.     

Enhanced complete photonic band gap in the optimized planar diamond structure

The diamond photonic crystal with dielectric rods has been modified to enlarge the fundamental band gap. By planarizing the diamond structure and reducing the thickness of the hexagonal meshes, the band gap can be increased substantially. The band gap is 29% for a refractive index contrast of 3.6. The modified structure is amenable to fabrication at optical and infrared wavelengths using state-of-the-art silicon-processing methods. Transfer matrix calculations demonstrate a large attenuation within the band gap.     

Photonic amorphous diamond structure with a 3D photonic band gap

We report that a full three-dimensional (3D) photonic band gap (PBG) is formed in a photonic amorphous structure in spite of complete lack of lattice periodicity. It is numerically shown that the structure "photonic amorphous diamond" possesses a sizable 3D PBG (18% of the center frequency for Si-air dielectric contrast) and that it can confine light at a defect as strongly as conventional photonic crystals can. These findings present important new insight into the origin of 3D PBG formation and open new possibilities in developing 3D PBG materials.     

A new direct band gap silicon allotrope o-Si32

Silicon is a preferred material in solar cells, and most of silicon allotropes have an indirect band gap. Therefore, it is important to find new direct band gap silicon. In the present work, a new direct band gap silicon allotrope of o-Si32 is discovered. The elastic constants, elastic anisotropy, phonon spectra, and electronic structure of o-Si32 are obtained using first-principles calculations. The results show that o-Si32 is mechanically and dynamically stable and is a direct semiconductor material with a band gap of 1.261 eV.     

Measurement of the density dependence of the band gap renormalization in a n-type modulation doped quantum well

The electron density in a one side n-type modulation-doped quantum well is monitored by light illumination or in-plane voltage application. The comparison between the results of optical experiments and a calculation of the energy levels of the structure gives a measurement of the density dependence of the bandgap renormalization.     

Electronic band transformation from indirect gap to direct gap in Si-H compound

The electronic band structures of periodic models for Si-H compounds are investigated by the density functional theory.Our results show that the Si-H compound changes from indirect-gap semiconductor to direct-gap semiconductor with the increase of H content.The density of states,the partial density of states and the atomic charge population are examined in detail to explore the origin of this phenomenon.It is found that the Si-Si bonds are affected by H atoms,which results in the electronic band transformation from indirect gap to direct gap.This is confirmed by the nearest neighbour semi-empirical tight-binding (TB) theory.     

High-throughput calculations screening for new direct band gap superhard carbon allotropes

High-throughput first principles calculations for 109 carbon allotropes were performed. The elastic constants and phonon calculations suggest that these new structures are mechanically and dynamically stable at ambient pressure. Seven direct band gap semiconductor carbon allotropes were uncovered. The Vickers hardness of all seven structures exceeds 40 GPa, indicating that these allotropes are potential superhard materials.     

A renormalization approach to the band structure of superlattices

A k-space renormalization technique for evaluating the band structure of superlattices is examined. The large number of degrees of freedom of a superlattice tight-binding Hamiltonian is first reduced by exploiting the translational symmetry properties in layers perpendicular and parallel to the superlattice axis. The remaining degrees of freedom of the unit supercell are then systematically eliminated by renormalization techniques. Our combination of projective techniques on the one hand and full exploitation of symmetry properties on the other result in a very flexible and efficient algorithm. Some results for a simplified single-site model superlattice are presented as an example of our novel procedure.     

Variational numerical renormalization group: bridging the gap between NRG and density matrix renormalization group

The numerical renormalization group (NRG) is rephrased as a variational method with the cost function given by the sum of all the energies of the effective low-energy Hamiltonian. This allows us to systematically improve the spectrum obtained by NRG through sweeping. The ensuing algorithm has a lot of similarities to the density matrix renormalization group (DMRG) when targeting many states, and this synergy of NRG and DMRG combines the best of both worlds and extends their applicability. We illustrate this approach with simulations of a quantum spin chain and a single impurity Anderson model where the accuracy of the effective eigenstates is greatly enhanced as compared to the NRG, especially in the transition to the continuum limit.     

Interband phototransitions involving free electrons: I. Crystals with a direct band gap

Nonlinear absorption of laser radiation with a photon energy exceeding the half-width of the direct band gap of crystal but lower than its width has been considered. It is shown that, in the case of singlephoton resonance at transitions between two conduction bands, even at radiation intensities j ??10⁵?C10⁶ W/cm², there is a range of j values where the optical absorption and concentration of nonequilibrium electron-hole pairs sharply increase with an increase in j. The transition of the material between states with different optical and electric properties occurs for few nanoseconds.     

Observation of band renormalization effects in hole-doped high-Tc Superconductors

We report a systematic high-resolution angle-resolved photoemission spectroscopy on high-T(c) superconductors Bi(2)Sr(2)Ca(n-1)Cu(n)O(2n+4) (n=1-3) to study the origin of many-body interactions responsible for superconductivity. For n=2 and 3, a sudden change in the energy dispersion, so called "kink", becomes pronounced on approaching (pi,0) in the superconducting state, while a kink appears only around the nodal direction in the normal state. For n=1, the kink shows no significant temperature dependence even across T(c). This could suggest that the coupling of electrons with Q=(pi,pi) magnetic mode is dominant in the superconducting state for multilayered cuprates, while the interactions at the normal state and that of single-layered cuprates have a different origin.     

Anderson localization for the diamond lattice studied by a real-space renormalization

The problem of Anderson localization for strongly disordered electronic systems on a diamond lattice is studied by a real-space renormalization for a very large system of 27,000 sites. The renormalization, which is exact in principle, is based on the transformation of the system considered into an equivalent chain system. The mobility edges as a function of the strength of disorder and the critical value for the Anderson transition are calculated.     

Microstrip microwave band gap structures

Microwave band gap structures exhibit certain stop band characteristics based on the periodicity, impedance contrast and effective refractive index contrast. These structures though formed in one-, two- and three-dimensional periodicity, are huge in size. In this paper, microstrip-based microwave band gap structures are formed by removing the substrate material in a periodic manner. This paper also demonstrates that these structures can serve as a non-destructive characterization tool for materials, a duplexor and frequency selective coupler. The paper presents both experimental results and theoretical simulation based on a commercially available finite element methodology for comparison.      

Optical band gap of Si nanoclusters

We discuss the nature of the optical transitions in porous silicon and in Si nanoclusters in the light of recent theoretical calculations. The accuracy of the different techniques used to calculate the band gap of Si nanoclusters is analyzed. We calculate the electronic structure of crystallites in the Si-III (BC8) crystalline phase which is known to have a direct gap and we examine the effect of quantum confinement on clusters of SiGe alloy and amorphous silicon. The comparison with the experiments for all the systems suggests the possibility of different channels for the radiative recombination.