0000000000700436
AUTHOR
L. Debbichi
Vibrational Properties of CuO and Cu4O3 from First-Principles Calculations, and Raman and Infrared Spectroscopy
International audience; A combined experimental and theoretical study is reported on the vibrational properties of tenorite CuO and paramelaconite Cu4O3. The optically active modes have been measured by Raman scattering and infrared absorption spectroscopy. First-principles calculations have been carried out with the LDA+U approach to account for strong electron correlation in the copper oxides. The vibrational properties have been computed ab initio using the so-called direct method. Excellent agreement is found between the measured Raman and infrared peak positions and the calculated phonon frequencies at the Brillouin zone center, which allows the assignment of all prominent peaks of the…
Hybrid functional study of structural, electronic and magnetic properties of S-doped ZnO with and without neutral vacancy
Abstract The structural and electronic properties of S-doped ZnO are investigated by density functional theory (DFT) and empirical pseudopotential method (EPM). Using the Heyd–Scuseria–Ernzerhof (HSE) hybrid functional with an adjusted mixing coefficient α , we obtain a good agreement on lattice parameters and band gap energy with the available experimental data. We have also investigate the Zn-vacancy effects on the electronic and magnetic properties of S-doped ZnO. Our calculations demonstrate that S impurity prefers to be close to the cation vacancy in the apical position. The magnetic analysis with the HSE functional shows a triplet state character with a total magnetic moment of 1.81 μ…
Cationic vacancies and anomalous spectral-weight transfer in Ti1−xTaxO2thin films studied via polarization-dependent near-edge x-ray absorption fine structure spectroscopy
We report the electronic structures of Ta-doped anatase TiO 2 thin films grown by pulsed laser deposition (PLD) with varying magnetization using a combination of first-principles calculations and near-edge x-ray absorption fine structure (NEXAFS) spectroscopy. The roles of Ta doping and Ti vacancies are clarified, and the observed room-temperature ferromagnetism is attributed to the localized magnetic moments at Ti vacancy sites ferromagnetically ordered by electron charge carriers. O K -edge spectra exhibit significant polarization dependence which is discussed and supported by first-principles calculations in relation to both the crystal symmetry and the formation of defects. In particula…
Second-order Raman scattering in CuO
Polarized second-order Raman scattering spectra of CuO single crystals are reported. It is shown that for some scattering geometries the second-order processes dominate the inelastic light scattering spectra. Group-theoretical symmetry analysis of the selection rules for the first- and second-order scattering processes is performed and phonon dispersion relations are calculated within density functional theory. The main spectral features of the two-phonon spectra are assigned to overtones of the vibrational branches at various special points across the Brillouin zone.
Electronic structure, lattice dynamics and thermodynamic stability of paramelaconite Cu4O3
Abstract An ab initio study of the electronic structure, lattice dynamic and thermodynamic properties of paramelaconite Cu 4 O 3 is reported. The insulating, mixed-valence character of Cu 4 O 3 is elucidated by analyzing the band structure and the spin-orbital symmetry of the Cu-3 d hole states. Exchange coupling constants between Cu 2+ ions are computed which confirm the frustrated antiferromagnetism of the spin lattice. The lattice dynamics is studied from first principles and main features of the vibrational spectrum are assigned to the different chemical species Cu + , Cu 2+ and O. The thermodynamic stability of Cu 4 O 3 is investigated by calculating the free energy of the decompositio…
Optical and Acoustic Vibrations Confined in Anatase TiO2 Nanoparticles under High-Pressure
International audience; The effect of an applied high pressure on the optical and acoustic vibrations of small anatase TiO2 nanoparticles is studied using Raman scattering. All the Raman peaks show a significant variation of their frequency with pressure, except for the low-frequency peak which is due to acoustic vibrations confined in the nanoparticles. These variations (or lack thereof) are compared to first-principles calculations of the stiffness tensor and phonons of bulk anatase TiO2 as a function of pressure. In particular, the variation of the shape of the low-frequency peak is explained by the increase of the elastic anisotropy of anatase TiO2 as pressure is increased.
Interfaces as design tools for the InAs/GaSb/InSb short-period superlattice for mid-infrared emission
We use a standard 8 × 8 envelope-function approximation (EFA) formalism taking into account the effect of anisotropic and other interface (IF) interactions to investigate the electronic and optical properties of short-period superlattice laser structures (InAs/GaSb/InSb)×N grown on a GaSb substrate. We find that the band gaps numerically calculated at different temperatures give a good fitting with the experimental data confirming the model used. The calculated modal gain demonstrates that it is possible to achieve lasing operation at room temperature for N > 12 and for a reasonable total optical loss αt = 25 cm−1. Therefore, the 8 × 8 EFA formalism with IF design serves as a tool to model…