Search results for "absorption spectroscopy"
showing 10 items of 828 documents
Effects of high pressure on the optical absorption spectrum of scintillating PbWO4 crystals
2006
The pressure behavior of the absorption edge of PbWO4 was studied up to 15.3 GPa. It red-shifts at -71 meV/GPa below 6.1 GPa, but at 6.3 GPa the band-gap collapses from 3.5 eV to 2.75 eV. From 6.3 GPa to 11.1 GPa, the absorption edge moves with a pressure coefficient of -98 meV/GPa, undergoing additional changes at 12.2 GPa. The results are discussed in terms of the electronic structure of PbWO4 which attribute the behavior of the band-gap to changes in the local atomic structure. The changes observed at 6.3 GPa and 12.2 GPa are attributed to phase transitions.
In Situ Study of Zinc Peroxide Decomposition to Zinc Oxide by X‐Ray Absorption Spectroscopy and Reverse Monte Carlo Simulations
2022
The authors wish to thank Dr. R. Kalendarev for the synthesis of ZnO2 sample. A.K. would like to thank the financial support of the ERDF Project No. 1.1.1.1/20/A/060. The experiment at the MAX IV synchrotron was performed within the project 20190823. Institute of Solid State Physics, University of Latvia as the Center of Excellence has received funding from the European Union's Horizon 2020 Framework Programme H2020-WIDESPREAD-01-2016-2017-TeamingPhase2 under grant agreement No. 739508, project CAMART2.
New Insights into the Structure of the Vapor/Water Interface from Large-Scale First-Principles Simulations
2015
We present extensive ab initio simulations of the molecular arrangements at the vapor/water interface, which provide valuable insights into the interface structure. In particular, the simulations address the controversy of whether there is a significant amount of nondonor configurations at this prototypical interface, using a novel Car-Parrinello-like ab initio molecular dynamics approach. The interface is modeled by a system of 384 water molecules for 125 ps in a two-dimensional periodic slab, the most extensive ab initio molecular dynamics simulation to date. In contrast to previous theoretical simulations and X-ray absorption spectroscopy, but consistent with sum-frequency generation exp…
Different Look at the Spin State ofCo3+Ions in aCoO5Pyramidal Coordination
2004
Using soft-x-ray absorption spectroscopy at the Co ${L}_{2,3}$ and O $K$ edges, we demonstrate that the ${\mathrm{Co}}^{3+}$ ions with the ${\mathrm{CoO}}_{5}$ pyramidal coordination in the layered ${\mathrm{Sr}}_{2}{\mathrm{CoO}}_{3}\mathrm{Cl}$ compound are unambiguously in the high spin state. Our result questions the reliability of the spin state assignments made so far for the recently synthesized layered cobalt perovskites and calls for a reexamination of the modeling for the complex and fascinating properties of these new materials.
Element-specific magnetic moments from core-absorption magnetic circular dichroism of the doped Heusler alloyCo2Cr0.6Fe0.4Al
2003
The magnetic circular dichroism (MCD) of core-level absorption (x-ray absorption spectroscopy, XAS) spectra in the soft x-ray region has been measured for the ferromagnetic Heusler alloy ${\mathrm{Co}}_{2}{\mathrm{Cr}}_{0.6}{\mathrm{Fe}}_{0.4}\mathrm{Al}$ at the Co, Fe, and Cr ${L}_{II,III}$ edges. The comparison of XAS spectra before and after in situ cleaning of polished surfaces revealed a pronounced selective oxidation of Cr in air. For clean surfaces we observed a MCD for all three elements with Fe showing the largest moment per atom. The MCD can be explained by the density of states of the $3d$ unoccupied states, predicted by linear muffin-tin orbital atomic sphere approximation. For …
Tight-binding study of the optical properties of GaN/AlN polar and nonpolar quantum wells
2009
The electronic structure of wurtzite semiconductor superlattices (SLs) and quantum wells (QWs) is calculated by using the empirical tight-binding method. The basis used consists of four orbitals per atom (sp3 model), and the calculations include the spin-orbit coupling as well as the strain and electric polarization effects. We focus our study on GaN/AlN QWs wells grown both in polar (C) and nonpolar (A) directions. The band structure, wave functions and optical absorption spectrum are obtained and compared for both cases.
Luminescence center excited state absorption in tungstates
2001
The excited state absorption of intrinsic luminescence center (self-trapped exciton) in tungstates (CaWO4, ZnWO4, PbWO4 and CdWO4) was studied. The transient absorption and luminescence spectra, decay kinetics and lifetime dependencies on temperature have been measured. The model of self-trapped exciton and nature of observed absorption bands were discussed.
Variation of the optical absorption edge in AgGaS2 single crystals at high pressure
2003
In this paper the optical absorption edge of AgGaS 2 is measured as a function of pressure up to 26 GPa in order to verify the effect of the three phases transitions occurring in that pressure domain. The direct energy gap increases linearly with pressure at the rate of about 4.0 x 10 -2 eV GPa -1 up to 10.2 GPa. The absence of any discontinuity in the energy gap in the pressure range of 4.2-10.2 GPa confirms that the volume change, in the chalcopirite to monoclinic second-order transition, if it exists, is very small. When the pressure is raised above 10.2 GPa, the energy gap drops suddenly by about 1.1 eV and the spectral form of the absorption coefficient is typical of semiconductors wit…
Influence of Pressure and Temperature on X-Ray Induced Photoreduction of Nanocrystalline CuO
2018
The authors are grateful to Prof. Alain Polian for providing NDAC cell. Parts of the present research have been carried out at the ODE beamline at SOLEIL.
Thermally Induced Structural Modification of Silica Nanoparticles Investigated by Raman and Infrared Absorption Spectroscopies
2010
We report an experimental investigation by Raman and infrared (IR) absorption spectroscopies on the structural modifications induced by isochronal thermal treatments on amorphous SiO2 nanoparticles (fumed silica). In particular, three different commercial types of this material, characterized by particle mean diameters of 7, 14, and 40 nm, were subjected to thermal treatments from 100 up to 1000 °C. We found that some properties of fumed silica, such as the SiOSi mean bond angle, ring size distribution, and surface adsorbed water content, are drastically different from those of common bulk silica materials and intimately related to the particles' dimension. The SiOSi mean bond angle, probed…