Simulated-annealing-based genetic algorithm for modeling the optical constants of solids

We propose a simulated-annealing-based genetic algorithm for solving model parameter estimation problems. The algorithm incorporates advantages of both genetic algorithms and simulated annealing. Tests on computer-generated synthetic data that closely resemble optical constants of a metal were performed to compare the efficiency of plain genetic algorithms against the simulated-annealing-based genetic algorithms. These tests assess the ability of the algorithms to and the global minimum and the accuracy of values obtained for model parameters. Finally, the algorithm with the best performance is used to fit the model dielectric function to data for platinum and aluminum. (C) 1997 Optical Society of America.

Evolution of the surface plasmon resonance of Au:TiO2 nanocomposite thin films with annealing temperature

This paper reports on the changes in the structural and morphological features occurring in a particular type of nanocomposite thin-film system, composed of Au nanoparticles (NPs) dispersed in a host TiO2 dielectric matrix. The structural and morphological changes, promoted by in-vacuum annealing experiments of the as-deposited thin films at different temperatures (ranging from 200 to 800 C), resulted in a well-known localized surface plasmon resonance (LSPR) phenomenon, which gave rise to a set of different optical responses that can be tailored for a wide number of applications, including those for optical-based sensors. The results show that the annealing experiments enabled a gradual increase of the mean grain size of the Au NPs (from 2 to 23 nm), and changes in their distributions and separations within the dielectric matrix. For higher annealing temperatures of the as-deposited films, a broad size distribution of Au NPs was found (sizes up to 100 nm). The structural conditions necessary to produce LSPR activity were found to occur for annealing experiments above 300 C, which corresponded to the crystallization of the gold NPs, with an average size strongly dependent on the annealing temperature itself. The main factor for the promotion of LSPR was the growth of gold NPs and their redistribution throughout the host matrix. On the other hand, the host matrix started to crystallize at an annealing temperature of about 500 C, which is an important parameter to explain the shift of the LSPR peak position to longer wavelengths, i.e. a red-shift.

Optical response of Cu3Ge thin films

We report an investigation on the optical properties of Cu3Ge thin films displaying very high conductivity, with thickness ranging from 200 to 2000 Å, deposited on Ge substrates. Reflectance, transmittance, and ellipsometric spectroscopy measurements were performed at room temperature in the 0.01-6.0, 0.01-0.6, and 1.4-5.0 eV energy range, respectively. The complex dielectric function, the optical conductivity, the energy-loss function, and the effective charge density were obtained over the whole spectral range. The low-energy free-carrier response was well fitted by using the classical Drude-Lorentz dielectric function. A simple two-band model allowed the resulting optical parameters to be interpreted coherently with those previously obtained from transport measurements, hence yielding the densities and the effective masses of electrons and holes.

Semiclassical image potential at a solid surface

A surface dielectric function of a semi-infinite plane-bounded metal is defined in the spirit of the plasmon-pole dielectric function of the bulk. It is modeled in such a way that the surface-plasmon dispersion relation is recovered for small momentum transfer. This function is employed to compute the image potential at all distances outside the surface. Interaction with bulk modes is neglected for simplicity and clarity. The interaction of a massive point charge with a metal surface is also considered in the context of a boson model for surface-plasmon excitation. We present a new definition of the image potential for this case.

Optical-model potential for electron and positron elastic scattering by atoms

An optical-model potential for systematic calculations of elastic scattering of electrons and positrons by atoms and positive ions is proposed. The electrostatic interaction is determined from the Dirac-Hartree-Fock self-consistent atomic electron density. In the case of electron projectiles, the exchange interaction is described by means of the local-approximation of Furness and McCarthy. The correlation-polarization potential is obtained by combining the correlation potential derived from the local density approximation with a long-range polarization interaction, which is represented by means of a Buckingham potential with an empirical energy-dependent cutoff parameter. The absorption potential is obtained from the local-density approximation, using the Born-Ochkur approximation and the Lindhard dielectric function to describe the binary collisions with a free-electron gas. The strength of the absorption potential is adjusted by means of an empirical parameter, which has been determined by fitting available absolute elastic differential cross-section data for noble gases and mercury. The Dirac partial-wave analysis with this optical-model potential provides a realistic description of elastic scattering of electrons and positrons with energies in the range from ~100 eV up to ~5 keV. At higher energies, correlation-polarization and absorption corrections are small and the usual static-exchange approximation is sufficiently accurate for most practical purposes.

Influence of the pseudopotential on the properties of liquid rubidium at 315 K

The influence of the pseudopotential on both the structure and the self-diffusion of liquid rubidium at the melting point has been investigated by means of molecular-dynamics calculations. The model potential considered has been computed from the pseudopotential of Ashcroft, the dielectric function of Geldart and Vosko, and a Born-Mayer term. Four different values for the core radius which enters as input in the pseudopotential have been considered. In this way we have been able to observe and interpret the effect of this contribution on the properties of the liquid.

Crystal growth, Raman scattering and optical properties of the superconductor Cd2Re2O7(16O, 18O)/

Using the Physical Vapor Transport method, single crystals of Cd2Re207 have been grown, and crystals of dimensions up to 8x6x2 mm have been achieved. X-ray diffraction from a single crystal of Cd2Re207 has showed the crystal growth in the (111) plane. Powder X-ray diffraction measurements were performed on ^^O and ^^O samples, however no difference was observed. Assigning the space group Fd3m to Cd2Re207 at room temperature and using structure factor analysis, the powder X-ray diffraction pattern of the sample was explained through systematic reflection absences. The temperatiure dependence of the resistivity measurement of ^^O has revealed two structural phase transitions at 120 and 200 K, and the superconducting transition at 1.0 K. Using Factor Group Analysis on three different structiures of Cd2Re207, the number of IR and Raman active phonon modes close to the Brillouin zone centre have been determined and the results have been compared to the temperature-dependence of the Raman shifts of ^^O and ^*0 samples. After scaling (via removing Bose-Einstein and Rayleigh scattering factors from the scattered light) all spectra, each spectrum was fitted with a number of Lorentzian peaks. The temperature-dependence of the FWHM and Raman shift of mode Eg, shows the effects of the two structurjil phase transitions above Tc. The absolute reflectance of Cd2Re207 - '^O single crystals in the far-infrared spectral region (7-700 cm~^) has been measured in the superconducting state (0.5 K), right above the superconducting state (1.5 K), and in the normal state (4.2 K). Thermal reflectance of the sample at 0.5 K and 1.5 K indicates a strong absorption feature close to 10 cm~^ in the superconducting state with a reference temperature of 4.2 K. By means of Kramers-Kronig analysis, the absolute reflectance was used to calculate the optical conductivity and dielectric function. The real part of optical conductivity shows five distinct active phonon modes at 44, 200, 300, 375, and 575 cm~' at all temperatures including a Drude-like behavior at low frequencies. The imaginary part of the calculated dielectric function indicates a mode softening of the mode 44 cm~' below Tc.

Optical absorption studies of free (H2Pc) and rare earth (RePc) phthalocyanine doped borate glasses

Optical absorption studies of free base and rare earth incorporated phthalocyanine doped borate glass matrix are reported for the first lime. The absorption spectra recorded in the UV- VIS region show two well defined absorption bands of phthalocyanine (Pc) molecule, namely the Soret band (B) and the Q band. The Q band always shows its characteristic splitting in all the doped glass matrices and the intensities of these components are found to vary from one Pc to another. Some of the important optical parameters, namely optical absorption coefficient (a), molar extinction coefficient (ε), absorption cross section (σa), oscillator strength (f), electric dipole strength (q2), absorption half bandwidth (Δλ) of the principal optical transitions have also been evaluated. Moreover, the spectral dependence of refractive index (n) and thereby the optical dielectric constant (ε) on wavelength yielded values of carrier concentration to effective mass ratio (N/m*) of the phthalocyanine molecule in the present glassy systems. Optical band gap (Eg) and width of the band tail (Et) are computed and their variations among the prepared samples are also discussed.

Influence of the pseudopotential on the properties of liquid rubidium at 315 K

The influence of the pseudopotential on both the structure and the self-diffusion of liquid rubidium at the melting point has been investigated by means of molecular-dynamics calculations. The model potential considered has been computed from the pseudopotential of Ashcroft, the dielectric function of Geldart and Vosko, and a Born-Mayer term. Four different values for the core radius which enters as input in the pseudopotential have been considered. In this way we have been able to observe and interpret the effect of this contribution on the properties of the liquid.

Goldnanoteilchen auf Titandioxid

In dieser Arbeit wurde das Wachstum sowie die ultraschnelle Elektronendynamik des Oberflächenplasmon Polaritons von Goldnanoteilchen auf Titandioxid untersucht. Die Messung der Dephasierungszeit des Oberflächenplasmons von Nanoteilchen mit definierter Form und Größe erfolgte dabei mit der Methode des spektralen Lochbrennens. Die Nanoteilchen wurden durch Deposition von Goldatomen aus einem thermischen Atomstrahl mit anschließender Diffussion und Nukleation, d.h. Volmer-Weber-Wachstum, auf Titandioxidsubstraten hergestellt und mittels einer Kombination aus optischer Spektroskopie und Rasterkraftmikroskopie systematisch untersucht. Dabei lässt sich das Nanoteilchenensemble durch das mittlere Achsverhältnis und den mittleren Äquivalentradius charakterisieren. Die Messungen zeigen, dass die Proben große Größen- und Formverteilungen aufweisen und ein definierter Zusammenhang zwischen Größe und Form der Teilchen existiert. Während kleine Goldnanoteilchen nahezu kugelförmig sind, flachen die Teilchen mit zunehmender Größe immer mehr ab. Des Weiteren wurde in dieser Arbeit die Methode des lasergestützten Wachstums auf das System Gold auf Titandioxid angewendet. Systematische Untersuchungen zeigten, dass sich das Achsverhältnis der Teilchen durch geeignete Wahl von Photonenenergie und Fluenz des eingestrahlten Laserlichts definiert und gezielt vorgeben lässt. Die Methode des lasergestützten Wachstums erschließt damit den Bereich außerhalb der Zugänglichkeit des natürlichen Wachstums. Aufgrund der Formabhängigkeit der spektrale Lage der Plasmonresonanz ist man somit in der Lage, die optischen Eigenschaften der Nanoteilchen gezielt einzustellen und z.B. für technische Anwendungen zu optimieren. Die Untersuchung der ultraschnellen Elektronendynamik von Goldnanoteilchen auf Titandioxid mit äquivalenten Radien zwischen 8 bis 15 nm erfolgte in dieser Arbeit mit der Methode des spektralen Lochbrennes. Hierzu wurde die Dephasierungszeit des Oberflächenplasmons systematisch als Funktion der Photonenenergie in einem Bereich von 1,45 bis 1,85 eV gemessen. Es zeigte sich, dass die gemessenen Dephasierungszeiten von 8,5 bis 16,2 fs deutlich unter den in der dielektrischen Funktion von Gold enthaltenen Werten lagen, was den erwarteten Einfluss der reduzierten Dimension der Teilchen demonstriert. Um die Messwerte trotz verschiedener Teilchengrößen untereinander vergleichen und den Einfluss der intrinsischen Dämpfung quantifizieren zu können, wurde zusätzlich der Dämpfungsparameter A bestimmt. Die ermittelten A-Faktoren zeigten dabei eine starke Abhängigkeit von der Plasmonenergie. Für Teilchen mit Plasmonenergien von 1,45 bis 1,55 eV wurde ein Dämpfungsfaktor von A ~ 0,2 nm/fs ermittelt, der lediglich Oberflächenstreuung als dominierenden Dämpfungsmechanismus widerspiegelt. Hingegen wurde für Teilchen mit Plasmonenergien oberhalb von 1,55 eV ein drastischer Anstieg der Dämpfung auf A ~ 0,4 nm/fs beobachtet. Die erhöhte Dämpfung wurde dabei dem zusätzlichen Vorliegen einer chemischen Dämpfung durch das Titandioxidsubstrat zugeschrieben. Zusammenfassend zeigen die Ergebnisse somit, dass eine starke Abhängigkeit der chemischen Dämpfung von der Photonenenergie vorliegt. Es konnte erstmals nachgewiesen werden, dass die chemische Dämpfung erst ab einer bestimmten unteren Schwelle der Photonenenergie einsetzt, die für Goldnanoteilchen auf Titandioxid bei etwa 1,6 eV liegt.

The effect of confinement on the temperature dependence of the excitonic transition energy in GaAs/Al(x)Ga(1-x)As quantum wells

We determined by means of photoluminescence measurements the dependence on temperature of the transition energy of excitons in GaAs/Al(x)Ga(1-x)As quantum wells with different alloy concentrations (with different barrier heights). Using a fitting procedure, we determined the parameters which describe the behavior of the excitonic transition energy as a function of temperature according to three different theoretical models. We verified that the temperature dependence of the excitonic transition energy does not only depend on the GaAs material but also depends on the barrier material, i.e. on the alloy composition. The effect of confinement on the temperature dependence of the excitonic transition is discussed.

DFT study of the electronic, vibrational, and optical properties of SnO(2)

We report results on the electronic, vibrational, and optical properties of SnO(2) obtained using first-principles calculations performed within the density functional theory. All the calculated phonon frequencies, real and imaginary parts of complex dielectric function, the energy-loss spectrum, the refractive index, the extinction, and the absorption coefficients show good agreement with experimental results. Based on our calculations, the SnO(2) electron and hole effective masses were found to be strongly anisotropic. The lattice contribution to the low-frequency region of the SnO(2) dielectric function arising from optical phonons was also determined resulting the values of E > (1aSyen) (latt) (0) = 14.6 and E > (1ayen) (latt) (0) = 10.7 for directions perpendicular and parallel to the tetragonal c-axis, respectively. This is in excellent agreement with the available experimental data. After adding the electronic contribution to the lattice contribution, a total average value of E >(1)(0) = 18.2 is predicted for the static permittivity constant of SnO(2).

Effects of confinement on the electron-phonon interaction in Al(0.18)Ga(0.82)As/GaAs quantum wells

Photoluminescence measurements at different temperatures have been performed to investigate the effects of confinement on the electron-phonon interaction in GaAs/AlGaAs quantum wells (QWs). A series of samples with different well widths in the range from 150 up to 750 A was analyzed. Using a fitting procedure based on the Passler-p model to describe the temperature dependence of the exciton recombination energy, we determined a fit parameter which is related to the strength of the electron-phonon interaction. On the basis of the behavior of this fit parameter as a function of the well width thickness of the samples investigated, we verified that effects of confinement on the exciton recombination energy are still present in QWs with well widths as large as 450 angstrom. Our findings also show that the electron-phonon interaction is three times stronger in GaAs bulk material than in Al(0.18)Ga(0.82)As/GaAs QWs.

Electronic, vibrational and related properties of group IV metal oxides by ab initio calculations

We present our theoretical results for the structural, electronic, vibrational and optical properties of MO(2) (M = Sn, Zr, Hf and Ti) obtained by first-principles calculations. Relativistic effects are demonstrated to be important for a realistic description of the detailed structure of the electronic frequency-dependent dielectric function, as well as of the carrier effective masses. Based on our results, we found that the main contribution of the high values calculated for the oxides dielectric constants arises from the vibrational properties of these oxides, and the vibrational static dielectric constant values diminish with increasing pressure. (c) 2008 Elsevier B.V. All rights reserved.

Ab initio study of the electronic and optical properties of sillimanite (Al(2)SiO(5)) crystal

Ab initio calculations based on the density functional theory (DFT) are used to investigate the electronic and optical properties of sillimanite. The geometrical parameters of the unit cell, which contain 32 atoms, have been fully optimized and are in good agreement with the experimental data. The electronic structure shows that sillimanite has an indirect band gap of 5.18 eV. The complex dielectric function and optical constants, such as extinction coefficient, refractive index, reflectivity and energy-loss spectrum, are calculated. The optical properties of sillimanite are discussed based on the band structure calculations. It is shown that the O-2p states and Al-3s, Si-3s states play the major role in optical transitions as initial and final states, respectively. (C) 2011 Elsevier B.V. All rights reserved.