Band to correlated crossover in alternating Hubbard and Pariser-Parr-Pople chains: Nature of the lowest singlet excitation of conjugated polymers

The evolution with increasing Coulomb correlations of a semiconductor to a magnetic insulator is related to an excited-state crossover in pi-electron models for conjugated polymers. We associate strong fluorescence with a lowest singlet excitation S1 that is dipole allowed, on the band side, while S1 becomes two-photon allowed on the correlated side. S1/S2 crossovers in Hubbard, Pariser-Parr-Pople, or other chains with electron-hole symmetry and alternating transfer integral t(1 +/- delta) are based on exact results at delta=0 and 1, on molecular exciton theory at large delta, and on oligomer calculations up to twelve sites.

Mean-field results of the multiple-band extended Hubbard model for the square-planar CuO2 lattice

We obtain metal-insulator phase diagrams at half-filling for the five-band extended Hubbard model of the square-planar CuO2 lattice treated within a Hartree-Fock mean-field approximation, allowing for spiral spin-density waves. We indicate the existence of an insulating phase (covalent insulator) characterized by strong covalency effects, not identified in the earlier Zaanen-Sawatzky-Allen phase diagram. While the insulating phase is always antiferromagnetic, we also obtain an antiferromagnetic metallic phase for a certain range of interaction parameters. Performing a nonperturbative calculation of J(eff), the in-plane antiferromagnetic interaction is presented as a function of the parameters in the model. We also calculate the band gap and magnetic moments at various sites and discuss critically the contrasting interpretation of the electronic structure of high-T(c) materials arising from photoemission and neutron-scattering experiments.

Normal mode sound propagation in an ocean with random narrow-band surface waves

Normal mode sound propagation in an isovelocity ocean with random narrow-band surface waves is considered, assuming the root-mean-square wave height to be small compared to the acoustic wavelength. Nonresonant interaction among the normal modes is studied straightforward perturbation technique. The more interesting case of resonant interaction is investigated using the method of multiple scales to obtain a pair of stochastic coupled amplitude equations which are solved using the Peano-Baker expansion technique. Equations for the spatial evolution of the first and second moments of the mode amplitudes are also derived and solved. It is shown that, irrespective of the initial conditions, the mean values of the mode amplitudes tend to zero asymptotically with increasing range, the mean-square amplitudes tend towards a state of equipartition of energy, and the total energy of the modes is conserved.

Geometry and quadratic nonlinearity of charge transfer complexes in solution: A theoretical study

In this paper, we have computed the quadratic nonlinear optical (NLO) properties of a class of weak charge transfer (CT) complexes. These weak complexes are formed when the methyl substituted benzenes (donors) are added to strong acceptors like chloranil (CHL) or di-chloro-di-cyano benzoquinone (DDQ) in chloroform or in dichloromethane. The formation of such complexes is manifested by the presence of a broad absorption maximum in the visible range of the spectrum where neither the donor nor the acceptor absorbs. The appearance of this visible band is due to CT interactions, which result in strong NLO responses. We have employed the semiempirical intermediate neglect of differential overlap (INDO/S) Hamiltonian to calculate the energy levels of these CT complexes using single and double configuration interaction (SDCI). The solvent effects are taken into account by using the self-consistent reaction field (SCRF) scheme. The geometry of the complex is obtained by exploring different relative molecular geometries by rotating the acceptor with respect to the fixed donor about three different axes. The theoretical geometry that best fits the experimental energy gaps, beta(HRS) and macroscopic depolarization ratios is taken to be the most probable geometry of the complex. Our studies show that the most probable geometry of these complexes in solution is the parallel displaced structure with a significant twist in some cases. (C) 2011 American Institute of Physics. doi:10.1063/1.3526748]

Lattice embedding and equilibrium geometry of metal-halogen chains in the two-band extended Hubbard model

Two-band extended Hubbard model studies show that the shift in optical gap of the metal-halogen (MX) chain upon embedding in a crystalline environment depends upon alternation in the site-diagonal electron-lattice interaction parameter (epsilon(M)) and the strength of electron-electron interactions at the metal site (U(M)). The equilibrium geometry studies on isolated chains show that the MX chains tend to distort for alternating epsilon(M) and small U(M) values.

Decorrelation of broad band signals by toeplitz-block-toeplitz structuring

We propose F-norm of the cross-correlation part of the array covariance matrix as a measure of correlation between the impinging signals and study the performance of different decorrelation methods in the broadband case using this measure. We first show that dimensionality of the composite signal subspace, defined as the number of significant eigenvectors of the source sample covariance matrix, collapses in the presence of multipath and the spatial smoothing recovers this dimensionality. Using an upper bound on the proposed measure, we then study the decorrelation of the broadband signals with spatial smoothing and the effect of spacing and directions of the sources on the rate of decorrelation with progressive smoothing. Next, we introduce a weighted smoothing method based on Toeplitz-block-Toeplitz (TBT) structuring of the data covariance matrix which decorrelates the signals much faster than the spatial smoothing. Computer simulations are included to demonstrate the performance of the two methods.

Microscopic Mechanism of 1/f Noise in Graphene: Role of Energy Band Dispersion

A distinctive feature of single-layer graphene is the linearly dispersive energy bands, which in the case of multilayer graphene become parabolic. A simple electrical transport-based probe to differentiate between these two band structures will be immensely valuable, particularly when quantum Hall measurements are difficult, such as in chemically synthesized graphene nanoribbons. Here we show that the flicker noise, or the 1/f noise, in electrical resistance is a sensitive and robust probe to the band structure of graphene. At low temperatures, the dependence of noise magnitude on the carrier density was found to be opposite for the linear and parabolic bands. We explain our data with a comprehensive theoretical model that clarifies several puzzling issues concerning the microscopic origin of flicker noise in graphene field-effect transistors (GraFET).

Pressure-induced band gap reduction, orientational ordering and reversible amorphization in single crystals of C70: Photoluminescence and Raman studies

Photoluminescence and Raman scattering experiments have been carried out on single crystals of C70 up to 31 GPa to investigate the effect of pressure on the optical band gap, vibrational modes and stability of the molecule. The photoluminescence band shifts to lower energies and the pressure dependence of the band maxima yields the hydrostatic deformation potential to be 2.15 eV. The slope changes in the pressure dependence of peak positions and linewidths of the Raman modes associated with the intramolecular vibrations at 1 GPa mark the known face-centred cubic-->rhombohedral orientational ordering transition. The reversible amorphization in C70 at P > 20 GPa has been compared with the irreversible amorphization in C60 at P > 22 GPa in terms of carbon-carbon distance between the neighbouring molecules at the threshold transition pressures, in conjunction with the interplay between the intermolecular and intramolecular interactions.

Temperature-dependent valence-band photoemission spectra of La1-xSrxMnO3

We have studied the temperature dependence of the photoemission spectra of La1-xSrxMnO3 (x=0.0, 0.2, and 0.4) and found that the spectral line shape dramatically changes in the entire valence-band region, particularly for x=0.2 and 0.4. By contrast, the spectra of La0.6Sr0.4CoO3 show no significant temperature dependence. From comparison between the temperature-and composition-(x) dependent spectral changes and the temperature-composition phase diagram of La1-xSrxMnO3, we suggest that the changes are related to the degree of hole localization on oxygen p orbitals, which is influenced by electron-lattice coupling and magnetic correlations.

Vibronic model for band A emission in diamond

In this paper, recent results on band A emission in chemical vapor-deposited diamond films have been analyzed within a vibronic model. The blue-band A (2.8 eV) spectra from undoped diamond films grown by two different techniques have been simulated using the same phonon density distribution g(Omega) and Huang-Rhys factor (S). The same g(Omega) at higher S gives a good fit with the green band A (2.32 eV) as well. This model provides a reasonable alternative approach to the long standing donor-acceptor pair recombination model.

Zn incorporation and band gap shrinkage in p-type GaAs

Dimethylzine (DMZn) was used as a p-type dopant in GaAs grown by low pressure metalorganic vapor phase epitaxy using trimethylgallium and arsine (AsH3) as source materials, The hole carrier concentrations and zinc (Zn) incorporation efficiency are studied by using the Hall effect, electrochemical capacitance voltage profiler and photoluminescence (PL) spectroscopy, The influence of growth parameters such as DMZn mole fraction, growth temperature, and AsH, mole fraction on the Zn incorporation have been studied. The hole concentration increases with increasing DMZn and AsH3 mole fraction and decreases with increasing growth temperature. This can be explained by vacancy control model. The PL experiments were carried out as a function of hole concentration (10(17)-1.5 x 10(20) cm(-3)). The main peak shifted to lower energy and the full width at half maximum (FWHM) increases with increasing hole concentrations. We have obtained an empirical relation for FWHM of PL, Delta E(p)(eV) = 1.15 x 10(-8)p(1/3). We also obtained an empirical relation for the band gap shrinkage, Delta E-g in Zn doped GaAs as a function of hole concentration. The value of Delta E-g(eV) = -2.75 x 10(-8)p(1/3), indicates a significant band gap shrinkage at high doping levels, These relations are considered to provide a useful tool to determine the hole concentration in Zn doped GaAs by low temperature PL measurement. The hole concentration increases with increasing AsH3 mole fraction and the main peak is shifted to a lower energy side. This can be explained also by the vacancy control model. As the hole concentration is increased above 3.8 x 10(18) cm(-3), a shoulder peak separated from the main peak was observed in the PL spectra and disappears at higher concentrations. (C) 1997 American Institute of Physics.

Nonlinear electrical conduction and broad band noise in the charge-ordered rare earth manganate Nd0.5Ca0.5MnO3

Measurements of the dc transport properties and the low-frequency conductivity noise in films of charge-ordered Nd0.5Ca0.5MnO3 grown on Si substrate reveal the existence of a threshold field in the charge-ordered regime beyond which strong nonlinear conduction sets in along with a large broad band conductivity noise. Threshold-dependent conduction disappears as T --> T-CO, the charge-ordering temperature. This observation suggests that the charge-ordered state gets depinned at the onset of the nonlinear conduction. (C) 1999 American Institute of Physics. [S0003-6951(99)05247-X].

Study of temperature distribution along an artificially polluted insulator string

Insulator becomes wet partially or completely, and the pollution layer on it becomes conductive, when collecting pollutants for an extended period during dew, light rain, mist, fog or snow melting. Heavy rain is a complicated factor that it may wash away the pollution layer without initiating other stages of breakdown or it may bridge the gaps between sheds to promote flashover. The insulator with a conducting pollution layer being energized, can cause a surface leakage current to flow (also temperature-rise). As the surface conductivity is non-uniform, the conducting pollution layer becomes broken by dry bands (at spots of high current density), interrupting the flow of leakage current. Voltage across insulator gets concentrated across dry bands, and causes high electric stress and breakdown (dry band arcing). If the resistance of the insulator surface is sufficiently low, the dry band arcs can be propagated to bridge the terminals causing flashover. The present paper concerns the evaluation of the temperature distribution along the surface of an energized artificially polluted insulator string.

Study of band offsets in InN/Ge heterojunctions

InN layers were directly grown on Ge substrate by plasma-assisted molecular beam epitaxy (PAMBE). The valence band offset (VBO) of wurtzite InN/Ge heterojunction is determined by X-ray photoemission spectroscopy (XPS). The valence band of Ge is found to be 0.18 +/- 0.04 eV above that of InN and a type-II heterojunction with a conduction band offset (CBO) of similar to 0.16 eV is found. The accurate determination of the VBO and CBO is important for the design of InN/Ge based electronic devices. (C) 2011 Elsevier B.A. All rights reserved.