Polariton resonant absorption in a bigrating: Exact theory compared to recent experiments and to perturbation theory

A nonperturbative theory of light scattering from a bigrating, with resonant excitation of surface polaritons, has been implemented to fit the results of a recent experiment. The experiment measured light absorption in Ag, with results that showed some discrepancies with first-order perturbation theory — particularly at 2-polariton peaks. The exact theory has accounted for some but not all of the discrepancies, indicating that their cause is not entirely due to perturbation theory's underestimating higher-order processes. A comparison of the Fourier coefficients of the surface profile function as determined by the two theories indicates that perturbation theory may develop problems in dealing with the cross-terms in the expansion of 2-dimensional profiles, even for small corrugation strengths.     

Fluorescence features of Sm ions in Na2SO4-MO-P2O5 glass system—Influence of modifier oxide

Na₂SO₄-P₂O₅:Sm³⁺ glasses mixed with three different alkaline earth modifier oxides viz., MgO, CaO and BaO were prepared. Optical absorption and photoluminescence spectra of these glasses have been recorded at room temperature; the Judd-Ofelt theory was successfully applied to characterize these spectra. From this theory, various radiative properties like transition probability A, branching ratio β_r, the radiative lifetime τ_r, for various emission levels in the spectra of these glasses have been determined and reported. An attempt has also been made to throw some light on the relationship between the structural modifications and luminescence efficiencies in the change of scenario for modifying oxides in the glass network.     

Thermodynamics of simple models of associating fluids: primitive models of ammonia,methanol, ethanol and water

Thermodynamic P-V-T properties of primitive models that descend directly from realistic Hamiltonians and reproduce the structure of real fluids have been studied both by means of theory and computer simulations. Analytic expressions for the Helmholtz free energy of four typical associating fluids, ammonia, methanol, ethanol and water, have been derived using the thermodynamic perturbation theory. Whereas for the models which allow only single bonding of each site the first-order theory is sufficient, for models in which some sites may form simultaneously up to two bonds the theory has to be extended to the second order. Comparison with simulation data shows that the theory is very accurate and has therefore also been used to determine vapour–liquid equilibria. We have found fundamental differences in the behaviour of different models; these differences are linked to the properties of the hydrogen-bond network that are discussed in detail.     

First-principles optical spectra for F centers in MgO

The study of the oxygen vacancy (F center) in MgO has been aggravated by the fact that the positively charged and the neutral vacancy (F+ and F0, respectively) absorb at practically identical energies. Here we apply many-body perturbation theory in the G0W0 approximation and the Bethe-Salpeter approach to calculate the optical absorption and emission spectrum of the oxygen vacancy in all three charge states. We observe unprecedented agreement between the calculated and the experimental optical absorption spectra for the F0 and F+ center. Our calculations reveal that not only the absorption but also the emission spectra of different charge states peak at nearly the same energy, which leads to a reinterpretation of the F center's optical properties.     

双波场共振泵浦的四能级原子系统

本文运用Dressed原子态方法;把四能级原子与两个激光场和一个探测场的相互作用转化为四能级原子与一个弱探测吸收场的相互作用,然后采用微扰理论求解Dressed原子表象中的密度矩阵方程,得出吸收谱的解析表达式,并详细讨论了吸收谱的各种持性.最后,导出了由外场感应的能级间的电偶极矩表达式,并找出了吸收谱与它的关系.     

Random walk analysis of time-resolved transillumination measurements in optical imaging

Data relating photon migration in human tissue can be obtained from experiments in which laser light is injected into one face of a finite slab of tissue and detected at the opposite face. From the results of such experiments one would like to infer optical properties of the underlying tissue which are related to its biological properties. Random walk theory has been successfully applied to the translation of such data into the physical parameters that characterize properties of the tissue. We here outline a technique based on the theory of random walks for analyzing how well time-resolved transillumination experiments may be expected to perform for detecting hidden inclusions which have a greater absorption than surrounding tissue. We use an asymptotic evaluation of exact results to determine the degree to which detection is possible.     

Thermodynamic properties of a hard-core Lennard-Jones fluid from computer simulation and the coupling parameter series expansion

ABSTRACT

The thermodynamic properties of a fluid with an interaction potential consisting in a hard-sphere core plus a Lennard-Jones tail have been obtained by Monte Carlo (MC) NVT simulation as a function of the density along several isotherms. In addition, the liquid–vapour coexistence has been determined by means of histogram-reweighting MC. These data have been used to analyse the performance of perturbation theory. To this end, the first three perturbation terms of the inverse temperature expansion of the Helmholtz free energy have been obtained by means of MC NVT simulations to test the convergence of the perturbation series and to compare with the predictions of the coupling parameter series expansion. Then, the predictions of the latter theory for the thermodynamic properties have been compared with the simulations, revealing the overall excellent performance of this perturbation theory for this model fluid, except in the vicinity of the critical point.     

Theory of vibronic optical spectra of impurity centers with violation of the Condon approximation

Expressions for non-Condon generating functions of absorption and luminescence of optical centers in crystals at zero temperature have been obtained in the adiabatic approximation. A solution to the Schrödinger equation for an electronic subsystem has been considered to the first order of the perturbation theory for a vibronic interaction linear in normal coordinates of the vibrational subsystem. The non-Condon form function of the optical transition has been obtained in the form of a convolution operator acting on the normalized Condon form function. It has been proved that, if the optical transition is forbidden in the Condon approximation due to symmetry, the non-Condon form function does not contain a zero-phonon line and the non-Condon form functions of absorption and luminescence are symmetric.     

Ab-initio calculations of luminescence and optical gain properties in silicon nanostructures

Density-functional and many body perturbation theory calculations have been carried out in order to study the optical properties both in the ground and excited state configurations, of silicon nanocrystals in different conditions of surface passivation. Starting from hydrogenated clusters, we have considered different Si/O bonding geometries at the interface. We provide strong evidence that not only the quantum confinement effect but also the chemistry at the interface has to be taken into account in order to understand the physical properties of these systems. In particular, we show that only the presence of a surface Si–O–Si bridge bond induces an excitonic peak in the emission-related spectra, redshifted with respect to the absorption onset, able to provide an explanation for both the observed Stokes shift and the near-visible PL experimentally observed in Si-nc. For the silicon nanocrystals embedded in a SiO₂ matrix, the optical properties are discussed in detail. The strong interplay between the nanocrystal and the surrounding host environment and the active role of the interface region between them is pointed out, in very good agreement with the experimental results. For each system considered, optical gain calculations have been carried out giving some insights on the system characteristics necessary to optimize the gain performance of Si-nc. To cite this article: E. Degoli et al., C. R. Physique 10 (2009).     

Valley views: instantons,large order behaviors,and supersymmetry

The elucidation of the properties of the instantons in the topologically trivial sector has been a long-standing puzzle. Here we claim that the properties can be summarized in terms of the geometrical structure in the configuration space, the valley. Evidence for this claim is presented in various ways. The conventional perturbation theory and the non-perturbatioe calculation are unified, and the ambiguity of the Borel transform of the perturbation series is removed. A ‘proof’ of Bogomolny's “trick” is presented, which enables us to go beyond the dilute-gas approximation. The prediction of the large order behavior of perturbation theory is confirmed by explicit calculations, in some cases to the 478th order. A new type of supersymmetry is found as a by-product, and our result is shown to be consistent with the non-renormalization theorem. The prediction of the energy levels is confirmed with numerical solutions of the Schrödinger equation.     

Time dependent canonical perturbation theory I: General theory

In this communication, we reanalyze the causes of the singularities of canonical perturbation theory and show that some of these singularities can be removed by using time-dependent canonical perturbation theory. A study of the local and global properties (in terms of the perturbation parameter) is also undertaken.     

Specific features of photo and thermoluminescence of Tb ions in BaO-M2O3 (M=Ga, Al, In)-P2O5 glasses

BaO-P₂O₅ glasses mixed with the three metal oxides viz., Al₂O₃, Ga₂O₃ and In₂O₃ doped with Tb₂O₃ were prepared. The glasses were characterized by X-ray diffraction and differential thermal analysis. Optical absorption and photoluminescence spectra and thermoluminescence (TL) of these glasses have been studied. From the measured intensities of various absorption bands of these glasses, the Judd-Ofelt parameters Ω₂, Ω₄ and Ω₆ have been evaluated and compared with those of other reported glass systems. The Judd-Ofelt theory could successfully be applied to characterize the absorption and luminescence spectra of these glasses. From this theory various radiative properties like transition probability A, branching ratio β_r, the radiative lifetime τ_r and the emission cross-section σ^E for various emission levels of these glasses have been determined and reported. An attempt has also been made to throw some light on the relationship between the structural modifications and luminescence efficiencies of all the three glasses. The analysis of TL data indicate high non-radiative losses in In₂O₃ mixed glasses.     

Influence of modifier oxide on spectroscopic and thermoluminescence characteristics of Sm ion in antimony borate glass system

Sb₂O₃-B₂O₃:Sm³⁺ glasses mixed with three different modifier oxides viz., PbO, CaO and ZnO were prepared. Optical absorption, photoluminescence and thermoluminescence (TL) spectra of these glasses have been recorded at room temperature. From the measured intensities of various absorption bands of these glasses, the Judd-Ofelt parameters Ω₂, Ω₄ and Ω₆ have been evaluated. The Judd-Ofelt theory could successfully be applied to characterize the absorption and luminescence spectra of these glasses. From this theory, various radiative properties like transition probability A, branching ratio β_r, the radiative lifetime τ_r, and the emission cross-section σ^E for various emission levels of these glasses have been determined and reported. An attempt has also been made to throw some light on the relationship between the structural modifications and luminescence efficiencies of all the three glasses. The analysis of TL data indicates high non-radiative losses in ZnO mixed glasses.     

以二乙烯硫/砜基为中心的新型电荷转移分子双光子吸收特性

理论研究分子结构与双光子吸收性质之间的关系对于指导实验者设计与合成功能分子材料具有重要意义. 在杂化密度泛函水平上, 利用响应函数方法, 计算了一类以二乙烯硫/砜基为中心的新型电荷转移分子的双光子吸收截面, 并在相同计算水平上, 与联苯乙烯类强双光子吸收分子做了比较; 以新型电荷转移分子为基础, 利用异构效应, 设计出了可以增强双光子吸收强度的分子结构. 研究表明, 在可应用波长范围内, 该系列分子表现出较强的双光子吸收响应, 与相似共轭长度的强双光子吸收分子具有相同量级的双光子吸收截面; 二乙烯硫/砜基在分子中心作为吸电子基团可以形成有效的电荷转移分子; 改变咔唑基的连接方式可以有效提高双光子吸收截面. 该研究为实验合成新型双光子吸收分子材料提供了理论依据.     

Optical properties of Sm3+:CaO-Li2O-B2O3-BaO glass and codoped Sm3+:Eu3+:

Calibo glasses of Sm³⁺ with and without BaO have been synthesized and the optical properties (like absorption and photoluminescence) analyzed in terms of Judd–Ofelt theory. The fluorescence yield of Sm³⁺ enhances with BaO, and is optimum at 10% BaO. The effect of temperature on the energy transfer probability in (Sm³⁺:Eu³⁺) codoped glass has been reported and it can be inferred that the combination may serve as a temperature sensor. PACS 42.70.Ce     

First-principles studies of the electronic structure and optical properties of AgBO<Subscript>3</Subscript> (B=Nb,Ta) in the paraelectric phase

The electronic energy-band structure, density of states (DOS), and optical properties of AgBO₃ in the paraelectric cubic phase have been studied by using density functional theory within the local density approximation for exchange-correlation for the first time. The band structure shows a band gap of 1.533 eV (AgNbO₃)and 1.537 eV (AgTaO₃)at (M-⌈)point in the Brillouin zone. The optical spectra of AgBO₃ in the photon energy range up to 30 eV are investigated under the scissor approximation. The real and imaginary parts of the dielectric function and — thus the optical constants such as reflectivity, absorption coefficient, electron energy-loss function, refractive index, and extinction coefficient — are calculated. We have also made some comparisons with related experimental and theoretical data that is available.      

Resonant absorption of electromagnetic radiation in a quantum channel due to the scattering of electrons by impurities

We have found an analytical expression for the absorption coefficient of electromagnetic radiation in a quantum channel with a parabolic confinement potential. The calculation has been performed using the second-order perturbation theory taking into account the scattering of a quasi-one-dimensional electron gas by ionized impurities. We have analyzed the dependences of the absorption coefficient on the frequency of the electromagnetic radiation and the magnetic field. The appearance of additional resonant peaks, which are caused by scattering by impurities, has been found.     

The influence of laser pulse on the photoabsorption spectra of Li atom in strong external field

Using the time-dependent perturbation theory and the calculation formula of the single-and double-pulse absorption spectra of the atom in strong external fields, we calculate the single-and double-pulse absorption spectra of Li atom in strong magnetic field for different pulse widths. The results show that a pulse of some width can reduce the contribution of the short period closed orbits and eliminate the contribution of the long period orbits. Compared with the single-pulse absorption spectra, we found that for some phase differences, the double-pulse laser absorption spectra are strengthened; while for others, they are reduced. Therefore, we can use the pulse laser to control the oscillation of the absorption spectra and obtain the optimization object.     

A first-principles study on the structural, lattice dynamical and thermodynamic properties of beryllium chalcogenides

First-principles calculations, which are based on the plane-wave pseudopotential approach to the density functional theory and the density functional perturbation theory within the local density approximation, have been performed to investigate the structural, lattice dynamical and thermodynamic properties of zinc blende (B3) structure beryllium chalcogenides: BeS, BeSe and BeTe. The results of ground-state parameters and phonon dispersion are compared and contrasted with the experimental and theoretical data of previous literature. The phonon frequencies at the zone-center are analyzed. We also used the phonon density of states and quasiharmonic approximation to calculate and predict some thermodynamic properties such as entropy, heat capacity, internal energy and free energy of the B3 phase beryllium chalcogenides.