Effect of isotopic mass on the photoluminescence spectra of zinc oxide

ZnO is a wurtzite-type semiconductor at ambient conditions whose natural composition consists of almost pure ¹⁶O and a mixture of 48.6% ⁶⁴Zn, 27.9% ⁶⁶Zn, 4.1% ⁶⁷Zn, 18.8% ⁶⁸Zn, and 0.6% ⁷⁰Zn. In this work, we report a photoluminescence study of different samples of isotopically pure and natural zinc oxide between 15 and 300 K. The isotopic coefficients of the bound exciton energy have been obtained and compared with previous values for the shift of the free A exciton energy. The isotopic coefficients of the bound exciton energy have allowed us to estimate the contribution of the zinc and the oxygen vibrations to the bandgap renormalization by electron-phonon interaction. A two-oscillator model based on the zinc and oxygen renormalization energies has been used to account for the temperature dependence of the bandgap in ZnO.     

Constraints on the mechanism of superconductivity for MgB2 from Tc and the total isotope effect

We examine the possible electron-phonon spectra that produce both T_c=39 K and an isotope coefficient β=0.32±0.01, with Eliashberg theory. We assess the viability of the conventional electron-phonon mechanism in light of these results, compared with ab initio calculations of the electron-phonon spectrum. Comparisons are made with similar considerations for low T_c materials.     

First principles study of structural, electronic and vibrational properties of heavily boron-doped diamond

The structural, electronic and vibrational properties of a series of heavily B-doped diamond models have been investigated using the density functional theory within a local density approximation. The doped models C_64 − nB_n (n=1-3) were constructed using supercell techniques. The structural and electronic calculations confirmed that the B dimers are always energetically stable and electrical inactive. The superconducting transition temperature TC is not only decided by the B concentration, but also by the lattice configurations of boron atoms. The vibrational frequencies and eigenmodes were determined using the linear response approach, while Raman intensities were obtained by the second response method. The Raman analysis in terms of atomic vibrations found that the “500 cm⁻¹” and “1230 cm⁻¹” bands are both superposed bands including not only C vibrations but also B-B vibrations and B-C vibrations, respectively. The calculated Raman spectra with isotopic substitutions are in excellent agreement with corresponding experimental results. The reasonable explanation was provided for no obvious Raman shift of main bands from ¹⁰B¹²C to ¹¹B¹²C model.     

Electronic structure calculations for BaSxSe1−x alloys

A series of first principles calculations have been carried out to study structural, electronic properties of BaS_xSe_1−x alloys. We have used the local density as well as the generalized gradient approximations for the exchange-correlation potential. The structural properties of these materials, in particular the composition dependence to the lattice constant and bulk modulus, are found to be linear. It is also found linear relationship between theoretical band gaps and 1/a² (where a is lattice constant).     

Electronic structure of GaAs1−xNx under pressure

The electronic band structures of GaAs_1−xN_x for x=0.009, 0.016, 0.031 and 0.062 are calculated ab initio using a supercell approach in connection with the full-potential linear muffin-tin orbital method. Corrections for the ‘LDA gap errors’ are made by adding external potentials which are adjusted to yield correct gaps in pure GaAs. Even small amounts of nitrogen modify significantly the conduction bands, which become strongly non-parabolic. The effective mass in the lowest conduction band thus exhibits strong k-vector dependence. Calculated variations of gaps and effective masses with x and externally applied pressure are presented and compared to a variety of experimental data. There are significant error bars on our results due to the use of the supercell approach. These are estimated by examining the effects of varying the geometrical arrangement of the N-atoms substituting As. However, the calculations show that the electron mass for x>0.009 is much larger than that of pure GaAs, and that it decreases with x.     

Isotope effects on the electronic critical points of germanium: Ellipsometric investigation of the and transitions

Within the past years the optical excitations of electrons have been measured for semiconductor samples of different isotope compositions. The isotope shift observed have been compared with calculations of the effects of electron-phonon interaction on the electronic band structure. While qualitative agreement has been obtained, some discrepancies remain especially concerning the E₁ and transitions. We have remeasured the effect of isotope mass on the E₁ and transitions of germanium with several isotopic compositions. The results, obtained by means of spectroscopic ellipsometry, confirm that the real part of the gap self-energies induced by electron-phonon interaction is larger than found from band structure calculations, while the imaginary part agrees with those calculations, which are based on a pseudopotential band structure and a bond charge model for the lattice dynamics. Our results agree with predictions based on the measured temperature dependence of the gaps. We compare our data for E₁ and with results for the lowest direct (E₀) and indirect (E_g) gaps. The measured values of and increase noticeably with increasing isotope mass. Similar effects have been observed in the temperature dependence of in and . A microscopic explanation for this effect is not available. Received: 6 March 1998 / Revised: 27 April 1998 / Accepted: 15 May 1998     

Effect of isotopic mass on the photoluminescence spectra of β zinc sulfide

Zinc sulfide is a wide bandgap semiconductor which crystallizes in either the wurtzite modification (α-ZnS), the zincblende modification (β-ZnS) or as one of several similar tetrahedrally coordinated polytypes. In this work, we report a photoluminescence study of different samples of isotopically pure β-ZnS crystals, and crystals with the natural isotopic abundances, at 15 and 77 K. The derivatives of the free and bound exciton energies on isotopic mass have been obtained. They allow us to estimate the contribution of the zinc and sulfur vibrations to the bandgap renormalization energy by electron-phonon interaction. A two-oscillator model based on the zinc and sulfur renormalization energies has been used to account for the temperature dependence of the bandgap energy in ZnS. The results are compared with those found for other tetrahedrally coordinated semiconductors.     

First-principles calculations of structural, elastic, electronic and optical properties of the antiperovskite AsNMg3

The density functional theory (DFT) calculations of structural, elastic, electronic and optical properties of the cubic antiperovskite AsNMg₃ has been reported using the pseudo-potential plane wave method (PP-PW) within the generalized gradient approximation (GGA). The equilibrium lattice, bulk modulus and its pressure derivative have been determined. The elastic constants and their pressure dependence are calculated using the static finite strain technique. We derived the bulk and shear moduli, Young's modulus and Poisson's ratio for ideal polycrystalline AsNMg₃ aggregate. We estimated the Debye temperature of AsNMg₃ from the average sound velocity. This is the first quantitative theoretical prediction of the elastic properties of AsNMg₃ compound, and it still awaits experimental confirmation. Band structure, density of states and pressure coefficients of energy gaps are also given. The fundamental band gap (Γ-Γ) initially increases up to 4 GPa and then decreases as a function of pressure. Furthermore, the dielectric function, optical reflectivity, refractive index, extinction coefficient, and electron energy loss are calculated for radiation up to 30 eV. The all results are compared with the available theoretical and experimental data.     

Ab initio calculations of the physical properties of transition metal carbides and nitrides and possible routes to high-<Emphasis Type="Italic">T</Emphasis><Subscript>c</Subscript> superconductivity

We report ab initio linear-response calculations of the phonon spectra and the electron-phonon interaction for several transition metal carbides and nitrides in a NaCl-type structure. For NbC, the kinetic, optical, and superconducting properties are calculated in detail at various pressures and the normal-pressure results are found to agree well with the experiment. Factors accounting for the relatively low critical temperatures T _c in transition metal compounds with light elements are considered and the possible ways of increasing T _c are discussed. The text was submitted by the author in English.     

Transferability of optical bowing parameters between binary and ternary group-IV alloys

We present a detailed analysis of the compositional dependence of the average of the E₁ and E₁+Δ₁ transition energies in Ge_1−x−ySi_xSn_y alloys. We show that this dependence can be explained in terms of three bowing parameters—b^SiGe, b^GeSn, and b^SiSn—which scale with the product ΔχΔR of the Phillips electronegativity and size mismatches between Si, Ge, and Sn.     

Optical properties of one-dimensional photonic crystals containing graded materials

The optical properties of an one-dimensional photonic crystal containing graded materials are studied theoretically. The graded layers have space dispersive permittivity and magnetic permeability which vary along the direction perpendicular to the surface of the layer. The gradation profiles of permittivity are studied in detail. We show that the structure possesses forbidden band gaps in its transmission spectra and the gradation profiles of permittivity affect the band gaps significantly. For the exponential gradation profile ε₁(x) = α e^βx, the number of the band gaps increases and the total frequency region corresponding to the gaps becomes large with increasing parameter β. On the other hand, the position of band gaps can be changed by the adjustment of the gradation profiles even if possessing same volume-average permittivity in the graded layers. Therefore, we can achieve suitable photonic band gaps by choosing gradation profiles of permittivity.     

Isotopic effect in the vibronic spectra of europium compounds

The effect of the kinematic factor on vibronic spectra of europium compounds and Eu³⁺-doped lanthanide compounds was examined experimentally. It was demonstrated that isotopic or quasi-isotopic substitution of the ions of the crystal lattice gives rise not only to the changes of the vibration frequencies but also to alteration of the value of electron-phonon interaction. The latter displays in changing the relative integral intensity of vibronic sidebands of electronic transitions of Eu³⁺ ion. Eu³⁺ vibronic spectra of a number of pairs of natural and isotopically or quasi-isotopically substituted compounds: nitrates, halides, formates, acetates, oxalates, β-diketonates, etc., were studied. In most cases the substitution of deuterium for hydrogen was applied. Decrease of the electron-phonon interaction with the increase of the isotopic mass depends on different structural characteristics. It was found that a factor of decreasing the relative intensity of the vibronic sideband of electronic transition of Eu³⁺ ion lies within the range ∼1.2 and ∼7 for pairs of compounds under investigation. The largest change of the intensity of vibronic sidebands was observed in a pair of formates Eu(HCOO)₃ and Eu(DCOO)₃ having the tridentate-bridging coordination of the formate anions and a three-dimensional frame structure. One should take into consideration both decreasing the vibration frequencies and diminishing the value of electron-phonon interaction at introduction of heavy isotope or quasi-isotope in the crystal lattice of lanthanide compounds to reduce the multiphonon quenching of luminescence.     

Electron-phonon relaxation time in mercury

Electron scattering times determined by Azbel'-Kaner cyclotron resonance in mercury are discussed in terms of the electron-phonon interaction. Anisotropy in the electron-phonon relaxation time is explained in terms of an orbital α _k ² (ω)F _k (ω) function which describes the electron-phonon interaction and the phonon spectrum. AT ⁵ temperature dependence of the electron-phonon relaxation frequency is also considered.     

Growth and optical property of ZnWO4: Er crystal

Good quality crystals ZnWO₄ activated with Er³⁺ have been grown by means of Czochralski method and characterized using optical spectroscopy techniques. XRD, absorption spectra, fluorescence spectrum are presented and the Judd-Ofelt intensity parameters Ω₂, Ω₄, and Ω₆ are obtained to be 6.76×10^-20, 0.37×10^-20, and 0.50×10^-20 cm², respectively. Along crystallographic axes, refractive indices are presented. The fluorescence decay time of the ⁴I_13/2 level has also been investigated and shows an exponential behavior with a lifetime value of 5.52 ms. The crystal is potentially used for green and infrared eye-safe lasers.     

Ab initio calculation of optical absorption and reflectivity of Si(0 0 1)/SiO2 superlattices with varying interfaces

Using first-principles calculations we investigate the influence of interface modification and layer thicknesses on the optical properties of Si/SiO₂ superlattices. Four interface models with different dangling-bond passivation are considered. The results demonstrate confinement effects not only for the fundamental band gaps but also for the optical properties. While for a large Si layer thickness of the Si/SiO₂ superlattices the interface dependence is small, the calculations show a significant structure dependence for thin Si layers. © 2007 Elsevier Science. All rights reserved.     

Theoretical analysis of tunneling experiments in the MgB<Subscript>2</Subscript> system

A detailed theoretical analysis of the experimental data obtained earlier in the studies of the tunneling spectra in the MgB₂ two-band superconducting system has been performed. It is shown that most these data are well described in the generalized two-band Bardeen-Cooper-Schrieffer theory with the constants of the intraband electron-phonon interaction that reasonably coincide with the ab initio calculation results. It is shown that the existence of specific collective excitation in this system induced by oscillations of the relative phase of two superconducting condensates (the Leggett mode) indicates the overestimation of the constants of the interband electron-phonon interaction in the ab initio calculations. The dependences of the superconducting gaps and the Leggett mode frequency on the temperature and the disorder degree in the Mg_{1 − x} Al _x B₂ system have been thoroughly studied.     

High-temperature electronic and thermal properties of icosahedral quasicrystals

We discuss the high-temperature electronic and thermal properties of an icosahedral quasicrystal within the framework of the fractional multicomponent Fermi-surface model. When intervalley electron-phonon scattering sets in above a characteristic temperature T^∗ of the order of the Debye temperature ΘD the quasicrystal becomes more “metallic”. In this regime the electrical conductivity and the electronic contribution to the thermal conductivity vary as T and T², respectively. We predict that at elevated temperatures the electronic specific heat will vary faster than γT and the low-frequency Drude-type component of the optical conductivity σ₁(ω) will gain weight.     

Electronic structure calculations of transparent conductor Cd3TeO6: Optical properties and the effect of In-substitution

The electronic structure of Cd₃TeO₆ has been studied in the terms of first-principles calculations based on the density functional theory in order to investigate their optical properties and In-substitution effects. It was found that the highly dispersed bottom of the conduction band formed from Cd-s orbitals is the origin of the high transparency and conductivity. Cd₃TeO₆ exhibited optical anisotropy in its main crystal axes, and the c-axis showed the most suitable crystal growth direction for obtaining a wide transparent region. A pronounced shift of the absorption edge was effectively observed by the In-substitution, reflecting the domination of the In-5s level in the conduction band near the Fermi level.     

Magnetic and optical properties of Fe2VAl and Fe3Al

Full-potential linearized augmented plane wave plus local orbital method (FPLAPW + lo) calculations were performed for Fe₂VAl and Fe₃Al in order to investigate magnetic and optical properties and to show the origin of various optical transitions. It was found that the lattice constant and spin magnetic moments with the GGA method differ more from the respective experimental values than those calculated with the LSDA method. Furthermore, our calculated lattice constant and spin magnetic moments with the LSDA method were in overall better agreement with experiment. Our predictions agreed well with recent experimental reflectivity spectra. Meanwhile, the spectral peaks at the transitions were analyzed from the imaginary part of the dielectric function.     

Thermal lens investigation in amorphous SiN

In this work we report the use of thermal lens (TLs) technique to determine the thermo-optical parameters, such as thermal conductivity (K), thermal diffusivity (D) and the optical path dependence with temperature (ds/dT) of amorphous SiN. Our results indicate that ds/dT is positive at room temperature. Moreover, the obtained values of thermal diffusivity and thermal conductivity are in good agreement with that found in the literature.