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1.
We have applied Engel-Vosko exchange energy within density functional theory, to calculate the electronic structure and the optical properties of BaX (X = Te, Se, and S) compounds via full potential linearized augmented plane wave method. We have found that this improves the band gap results comparing to our previous work in which we had made use of Perdew et al. exchange energy functional. We have also calculated the dielectric constant of these compounds, using both Perdew et al. and Engel-Vosko schemes. It is shown that Engel-Vosko exchange energy functional leads to a better result. We have also reported the effect of spin-orbit coupling on the results. 相似文献
2.
Manuel Cardona 《Solid State Communications》2005,133(1):3-18
Considerable progress has been made in recent years in the field of ab initio calculations of electronic band structures of semiconductors and insulators. The one-electron states (and the concomitant two-particle excitations) have been obtained without adjustable parameters, with a high degree of reliability. Also, more recently, the electron-hole excitation frequencies responsible for optical spectra have been calculated. These calculations, however, are performed with the constituent atoms fixed in their crystallographic positions and thus neglect the effects of the lattice vibrations (i.e. electron-phonon interaction) which can be rather large, even larger than the error bars assumed for ab initio calculations.Effects of electron-phonon interactions on the band structure can be experimentally investigated in detail by measuring the temperature dependence of energy gaps or critical points (van Hove singularities) of the optical excitation spectra. These studies have been complemented in recent years by observing the dependence of such spectra on isotopic mass whenever different stable isotopes of a given atom are available at affordable prices. In crystals composed of different atoms, the effect of the vibration of each separate atom can thus be investigated by isotopic substitution. Because of the zero-point vibrations, such effects are present even at zero temperature (T=0).In this paper, we discuss state-of-the-art calculations of the dielectric function spectra and compare them with experimental results, with emphasis on the differences introduced by the electron-phonon interaction. The temperature dependence of various optical parameters will be described by means of one or two (in a few cases three) Einstein oscillators, except at the lowest temperatures where the T4 law (contrary to the Varshni T2 result) will be shown to apply. Increasing an isotopic mass increases the energy gaps, except in the case of monovalent Cu (e.g. CuCl) and possibly Ag (e.g. AgGaS2). It will be shown that the gaps of tetrahedral materials containing an element of the first row of the periodic table (C,N,O) are strongly affected by the electron-phonon interaction. It will be conjectured that this effect is related to the superconductivity recently observed in heavily boron-doped carbon. 相似文献
3.
Potential for micromachined actuation of ultra-wide continuously tunable optoelectronic devices 总被引:1,自引:0,他引:1
H. Hillmer J. Daleiden C. Prott F. Römer S. Irmer V. Rangelov A. Tarraf S. Schüler M. Strassner 《Applied physics. B, Lasers and optics》2002,75(1):3-13
Tailored scaling represents a principle of success that, both in nature and in technology, allows the effectiveness of physical
effects to be enhanced. Mutation and selection in nature are imitated in technology, e.g. by model calculation and design.
Proper scaling of dimensions in natural photonic crystals and our fabricated artificial 1D photonic crystals (DBRs, distributed
Bragg reflectors) enable efficient diffractive interaction in a specific spectral range. For our optical microsystems we illustrate
that tailored miniaturization may also increase the mechanical stability and the effectiveness of spectral tuning by thermal
and electrostatic actuation, since the relative significance of the fundamental physical forces involved considerably changes
with scaling. These basic physical principles are rigorously applied in micromachined 1.55-μm vertical-resonator-based devices.
We modeled, implemented and characterized 1.55-μm micromachined optical filters and vertical-cavity surface-emitting laser
devices capable of wide, monotonic and kink-free tuning by a single control parameter. Tuning is achieved by mechanical actuation
of one or several air-gaps that are part of the vertical resonator including two ultra-highly reflective DBR mirrors of strong
refractive index contrast: (i) Δn=2.17 for InP/air-gap DBRs (3.5 periods) using GaInAs sacrificial layers and (ii) Δn=0.5
for Si3N4/SiO2 DBRs (12 periods) with a polymer sacrificial layer to implement the air-cavity. In semiconductor multiple air-gap filters,
a continuous tuning of >8% of the absolute wavelength is obtained. Varying the reverse voltage (U=0–5 V) between the membranes
(electrostatic actuation), a tuning range of >110 nm was obtained for a large number of devices. The correlation of the wavelength
and the applied voltage is accurately reproducible without any hysteresis. In two filters, tuning of 127 and 130 nm was observed
for about ΔU=7 V. The extremely wide tuning range and the very small voltage required are record values to the best of our
knowledge. For thermally actuated dielectric filters based on polymer sacrificial layers, Δλ/ΔU=-7 nm/V is found.
Received: 10 May 2002 / Published online: 8 August 2002 相似文献
4.
Composite optical thin-film materials have received a significant amount of interest in order to relieve the material constraints on refractive indices as well as reducing the number of layers required in optical coating design. Amongst others binary zirconia-silica composite thin films have attracted considerable attentions due to their several favorable opto-mechanical properties. In the present studies such a composite system under certain compositional mixings displayed both refractive index and band gap supremacy over pure zirconia films violating the most popular Moss rule. This unexpected evolution has several practical applications one of which can be directly employed in extending the range of tunability of the refractive index. Besides, the probing of such a novel evolution through the analysis of ellipsometric refractive index modeling and morphological correlation functions has revealed several novel as well as superior microstructural properties in the composite thin film systems. All these characterization and analysis techniques distinctly indicate a strong interrelation between the microstructural ordering and superior optical properties of the present zirconia-silica codeposited composites. 相似文献
5.
We present the methodological framework of the Swanepoel method for the spectrophotometric determination of optical properties in thin films using transmittance data. As an illustrative case study, we determined the refractive index, thickness, absorption index, and extinction coefficient of a nanostructured 3 mol% Y2O3-doped ZrO2 (yttria stabilized zirconia, 3YSZ) thin film prepared by the sol-gel method and deposited by dipping onto a soda-lime glass substrate. In addition, using the absorption index obtained with the Swanepoel method, we calculated the optical band gap of the film. The refractive index was found to increase, then decrease, and finally stabilize with increasing wavelength of the radiation, while the absorption index and extinction coefficient decreased monotonically to zero. These trends are explained in terms of the location of the absorption bands. We also deduced that this 3YSZ thin film has a direct optical band gap of 4.6 eV. All these results compared well with those given in the literature for similar thin films. This suggests that the Swanepoel method has an important role to play in the optical characterization of ceramic thin films. 相似文献
6.
We report spectroscopic ellipsometry studies in the energy range of 0.5-5 eV on samples of 1-10 bilayers of polymer and HgTe nanocrystals, which exhibit strong transitions at higher critical points in the dispersion relation. We show that the dispersion relation for nanocrystals can be modelled with the same concepts for critical points as used in semiconductor bulk optics. We find an energy shift of up to 0.4 eV of the critical points to higher energies compared to the HgTe bulk properties, caused by quantum confinement in the nanocrystals, which increases with decreasing nanocrystal size. 相似文献
7.
It is demonstrated that many novel vacuum effects will be caused if an anisotropic electromagnetic environment, which can break the universal symmetry of vacuum, is achieved. It is thus possible for the momentum to be transferred from the vacuum zero-point field to the anisotropic electromagnetic media. In addition to the effect considered by Feigel more recently [A. Feigel, Phys. Rev. Lett. 92 (2004) 020404], there may exist another vacuum-fluctuation contribution to the momentum of a medium. Such an effect has a relativistic origin (resulting from the relativistic transformation of the optical constants), which, however, was not taken into account by Feigel. 相似文献
8.
J.H. Hernández M.T. OchoaH. Flores-Zúñiga F. Espinosa-MagañaD. Ríos-Jara 《Journal of Electron Spectroscopy and Related Phenomena》2006
Changes in 3d states occupancy associated with order–disorder transition and martensitic transformation in a Cu–Al–Be alloy was investigated by electron energy loss spectroscopy (EELS) in both high energy and low energy loss regions. From the high energy loss region, the Cu L2,3 white-line intensities, which reflect the unoccupied density of states in 3d bands, was measured for three states of the alloy: disordered austenite, ordered austenite and martensite. It was found that the white-line intensity remains the same during order–disorder transition but appears slightly smaller in martensite, indicating that some electrons left Cu 3d bands or some hybridization took place during phase transformation. From the low energy loss region, the optical joint density of states (OJDS) was obtained by Kramers–Kronig analysis. As maxima observed in the OJDS spectra are assigned to interband transitions, these spectra can be used to probe changes in the electronic band structure. The analysis shows that during the martensitic transformation, the peaks positions and relative intensities in the OJDS spectra undergoes noticeable changes, which are associated with interband transitions. 相似文献
9.
We have carried out accurate generalized-gradient-corrected fully-relativistic full-potential calculations for Sr1−xCaxRuO3 (x=0, 0.25, 0.5, 0.75, and 1) in para-, ferro-, and A-, C-, and G-type antiferromagnetic configurations. We have performed electronic structure calculations for the experimentally observed orthorhombic structure as well as the hypothetical cubic structure. Our results are analyzed with the help of total, site-, spin-, and orbital-projected density of states. The total-energy studies show that CaRuO3 stabilizes in the G-type antiferromagnetic state. The octahedral tilting owing to the relatively small radius of Ca2+ leads to weak hybridization between Ru 4d and O 2p. This weak hybridization along with exchange splitting causes a pseudogap-like feature close to the Fermi level, which should stabilize G-type antiferromagnetic ordering in CaRuO3. However, powder neutron diffraction data on CaRuO3 taken at 8 and do not show any magnetic peaks, implying that CaRuO3 exhibits a spin-glass-like state with dominant short-range antiferromagnetic interaction. The calculated magnetic ground state of Sr1−xCaxRuO3 is found to be consistent with the experimental findings. We have also calculated optical spectra as well as X-ray and ultra-violet photoemission spectra and Ru and O K-edge X-ray absorption spectra for G-type CaRuO3 and found good agreement with available experimental spectra. 相似文献
10.
V. N. Fedoseyev Y. Jading O. C. Jonsson R. Kirchner K. -L. Kratz M. Krieg E. Kugler J. Lettry T. Mehren V. I. Mishin H. L. Ravn T. Rauscher F. Scheerer O. Tengblad P. Van Duppen A. Wöhr 《Zeitschrift für Physik A Hadrons and Nuclei》1995,353(1):9-10
The continuum part of the6Li (a,a)6Li (1.47–2.47 MeV) scattering data at Ea=50 MeV are extracted in two discretized bins. Coupled-channel calculations are carried out coupling the 1+ ground state of6Li with both the resonant, 3+
1 state, and two non-resonant continuum states. The discretized continuum of the6Li (p,p)6Li (1.75–3.25 MeV) scattering data at Ep=65 MeV are also analysed on the same footing. In both the cases the effect of coupling is found to be minimal. 相似文献