In order to develop a useful material for the optoelectronic sector with a variety of uses in thermoelectric and optical properties at a reasonable price, we researched SnTiO3, a Pb-free and Sn-based perovskite. We used the most recent density functional theory (DFT) methods, such as the gradient approximation (GGA) approach and the screened hybrid...
Zhao, W Jones, R M D’Agosta, R Baletto, F
Journal of Physics: Condensed Matter
We show that optical properties change when the fullerene structures of Au32, Cu32 and Ag32 inflate and deflate. We first observe significant differences in the extinction spectra employing a classical approach based on the Green’s dyadic method. By means of real-time time-dependent density functional theory. We continue to calculate the optical sp...
In this paper, we investigate modification of transmission spectra of long-period fiber grating structures with an acoustic shock front propagating along the fiber. We simulate transmission through inhomogeneous long-period fiber gratings, π-shift and reflective π-shift gratings deformed by an acoustic shock front. Coupled mode equations describing...
Fodor, Melinda A. Szabó, Péter Lendvay, György Horváth, Ottó
Zeitschrift für Physikalische Chemie
Mn(III) porphyrins display a unique UV–Vis spectrum: compared to the free-base and other metalloporphyrins, a strong red shift of the Soret-band and several extra bands can be observed in their spectra. To understand this behavior, we have recorded the UV–Vis spectra of differently substituted water-soluble Mn(III) porphyrins and conducted extensiv...
Castillo-Quevedo, César Cabellos, Jose Luis Aceves, Raul Núñez-González, Roberto Posada-Amarillas, Alvaro
Materials (Basel, Switzerland)
The unfolded band structure and optical properties of Cu-doped KCl crystals were computed by first principles within the framework of density functional theory, implemented in the ABINIT software program, utilizing pseudopotential approximation and a plane-wave basis set. From a theoretical point of view, Cu substitution into pristine KCl crystals ...
Machado, Edna S. Rodrigues, Nailton M. Prado, Marcus V. A. Dutra, José D. L. Costa Júnior, Nivan B. da Felicíssimo, Viviane C.
Density functional theory (DFT) calculations have been performed to develop a systematic structural analysis of Au13L83+, where L = SCH3, SeCH3, SCH2OCH3 and S(CH2)2NH2, in order to examine the influence of different ligands. Binding energy calculations indicate that the gold core is more stabilized by the ligand in the following sequence S(CH2)2NH...
Hammani, Kamal Fatome, Julien Finot, Christophe
Fourier analysis plays a major role in the analysis and understanding of many phenomena in physics and contemporary engineering. However, students, who have often discovered this notion through numerical tools, do not necessarily understand all the richness that can be derived from joint analysis in the temporal and spectral domains, particularly i...
Rangel, Tonatiuh Hamed, Samia M Bruneval, Fabien Neaton, Jeffrey B
The Journal of chemical physics
The accurate prediction of singlet and triplet excitation energies is an area of intense research of significant fundamental interest and critical for many applications. Most calculations of singlet and triplet energies use time-dependent density functional theory (TDDFT) in conjunction with an approximate exchange-correlation functional. In this w...
Nituta, A. N. Artemova, E. S. Semenov, V. N. Klyuev, V. G. Bezdetko, Yu. S.
Journal of Applied Spectroscopy
The results of a study of CdxZn1–xS (0.5 ≤ x ≤ 1) films obtained by pyrolysis of an aerosol from solutions of the coordination compounds [Cd(N2H4CS)2Br2] and [Zn(N2H4CS)2Br2], both pure and doped with copper ions at concentrations of 10−6–10−4 at.%, are presented. The crystal structure of the films was studied. The optical forbidden band gap of the...
Pak, V. N. Brazhnikova, E. N. Borisov, A. N.
Russian Journal of General Chemistry