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Here we report the optical and x-ray absorption (XAS) spectra of the wide-band-gap oxide MgO using density functional theory (DFT) and many-body perturbation theory (MBPT). Our comprehensive study of the electronic structure shows that…
The adsorption of MgO molecules on a Fe(001) surface was studied using density functional theory (DFT) and projector augmented wave methods. The energetically most favored configurations for different adsorption sites considered were…
The relationship between paramagnetic defect centers and UV absorption bands simultaneously generated by ionizing radiation in Ge-doped SiO2 glass is investigated using magneto-optical techniques. A sample of 7.0 mol% Ge-doped SiO2 was…
One of the basic optoelectronic characteristics is the absorption of any optoelectronic device or material. We present the characteristics of pure GaAs and the deviation of ideal spectra. Due to crystal defects, vacancies, impurities, etc.,…
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…
We have carried out optical-absorption and reflectance measurements at room temperature in single crystals of AWO4 tungstates (A = Ba, Ca, Cd, Cu, Pb, Sr, and Zn). From the experimental results their band-gap energy has been determined to…
We predict the strong enhancement in the photoabsorption of small Mg clusters in the region of 4-5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. The photoabsorption spectra for neutral Mg clusters…
Both theoretical and experimental analysis are carried out to understand the physical properties of the fascinating electronic and optical properties of antimony tungstate (Sb$_2$WO$_6$). The nanosized ($\sim 40-80~nm$) material is produced…
Atomic oxygen adsorption on the Mo(112) surface has been investigated by means of first-principles total energy calculations. Among the variety of possible adsorption sites it was found that the bridge sites between two Mo atoms of the…
An optical absorption spectrum constitutes one of the most fundamental material characteristics, with relevant applications ranging from material identification to energy harvesting and optoelectronics. However, the database of both…
Polarization-resolved optical spectra of magnesia-supported gold clusters Au$_N$/MgO (N=1,2,4,8), bound at a surface color center $F_s$ of the MgO(100) face, are calculated from the time-dependent density functional theory. The optical…
In this work we investigate the electronic properties of mercaptocarboxylic acids with several carbon chain lengths adsorbed on ZnO-(10-10) surfaces via density functional theory calculations using semi-local and hybrid exchange-correlation…
Photonic band structure of metal-dielectric and semiconductor-dielectric layered structures are studied in the presence of a strong absorption. It is shown that absorption can enlarge some gaps by as much as 50%.
The relationship between the luminescence at 1.9 eV and the absorption bands at 2.0 eV and at 4.8 eV were investigated in a wide variety of synthetic silica samples exposed to different gamma- and beta-ray irradiation doses. We found that…
Using both time-dependent density functional theory (TDDFT) and the ``single-shot" $GW$ plus Bethe-Salpeter equation ($GW$-BSE) approach, we compute optical band gaps and optical absorption spectra from first principles for eight common…
Near perfect infrared light absorption at multi-spectral wavelengths has been experimentally demonstrated by using multiplexed metal square plasmon resonance structures. Optical power absorption over 95% has been observed in dual-band…
Negatively-charged nitrogen-vacancy (NV$^-$) color centers in diamond have generated much interest for use in quantum technology. Despite the progress made in developing their applications, many questions about the basic properties of…
The electronic structure and optical response of electrically gated bilayer graphene are studied by first-principles approaches. We have obtained the induced band gap that is in good agreement with experiment when the applied electric field…
Among the transparent conducting oxides, the perovskite barium stannate is most promising for various electronic applications due to its outstanding carrier mobility achieved at room temperature. However, most of its important…
The optoelectronic properties induced by oxygen vacancy defects in MgO(111) monolayers have been studied using hybrid level of DFT method. HSE calculations shows significant reduction in electronic band gap of MgO monolayer as a result of…