相关论文: The optical absorption spectra of V centers in def…
The inter-band optical absorption in graphene characterized by its fine-structure constant has a universal value of 2.3\% independent of the material parameters. However, for several graphene-based photonic applications, enhanced optical…
We investigated the $ab$-plane absorption spectra of $R$MnO$%_{3}$ ($R$ = La, Pr, Nd, Gd, and Tb) thin films. As the $R$-ion size decreases, we observed a drastic suppression of the 2 eV peak, \textit{i.e.} the inter-site optical transition…
We observed a sample of 20 M giants with the Infrared Spectrograph on the Spitzer Space Telescope. Most show absorption structure at 6.6-6.8 um which we identify as water vapor, and in some cases, the absorption extends from 6.4 um into the…
We use Ca doping during growth of one and two monolayer thick MgO films on Ag(100) to identify the adsorption sites of individual adatoms with scanning tunneling microscopy. For this we combine atomic resolution images of the bare MgO layer…
The electronic and optical properties of mono, di, tri, and tetravacancies in graphene are studied in comparison to each other, using density functional theory. In addition, oxidized monovacancies are considered for different oxygen…
The structural, electronic, and dielectric (optical) properties of graphene-like 2D MgO monolayer have been explored through first-principles calculations under bi-axial tensile and compressive mechanical strain within a range of -10% to…
We present a detailed study of the adsorption of CO on Cu, Rh, and Pt (111) surfaces in top and hollow sites. The study has been performed using the local density approximation, the gradient corrected functional PBE, and the hybrid…
We study the linear $(\alpha^{(1)} )$, nonlinear $(\alpha^{(3)})$ and total $(\alpha)$ optical absorptions of position-dependent mass oscillators (PDMOs). We consider three mass distributions $(m(x,\lambda))$ used to describe semiconducting…
In this paper, we report on the optical absorption in porous silicon. We model the absorption process assuming that porous silicon is a pseudo 1D material system having a distribution of band gaps. We show that in order to explain the…
The rutile TiO$_2$ (110) surface reduced by the bridging oxygen vacancy, bridging hydroxyl group or Ti interstitial atom has been investigated by calculating their electronic structures using the density functional theory plus U method. It…
We investigated the electronic structure and lattice dynamics of multiferroic MnWO4 by optical spectroscopy. With variation of polarization, temperature, and magnetic field, we obtained optical responses over a wide range of photon…
We present results of a calculation of absorption of 10-500 GeV gamma-rays at high redshifts. This calculation requires the determination of the high- redshift evolution of the full spectral energy distribution of the intergalactic photon…
Recent predictions suggest that oxides, such as MgO and CaO, could serve as hosts of spin defects with long coherence times and thus be promising materials for quantum applications. However, in most cases specific defects have not yet been…
We provide a combined theoretical and experimental study of the electronic structure and the optical absorption edge of the orthorhombic perovskite LaInO$_{3}$. Employing density-functional theory and many-body perturbation theory, we…
It is commonly believed that organic molecules are physisorbed on the ideal non-polar surfaces of wide band gap insulators with limited variation of the electronic properties of the adsorbate molecule. On the basis of first principles…
The optical properties of sodium-deficient NaxV2O5 (0.85 < x <1) single crystals are analyzed in the wide energy range, from 0.012 to 4.5 eV, using ellipsometry, infrared reflectivity, and Raman scattering techniques. The material remains…
We have studied the trends in CO adsorption on close-packed metal surfaces: Co, Ni, Cu from the 3d row, Ru, Rh, Pd, Ag from the 4d row and Ir, Pt, Au from the 5d row using density functional theory. In particular, we were concerned with the…
We study the atomic oxygen adsorption on Pb(111) surface by using density-functional theory within the generalized gradient approximation and a supercell approach. The atomic and energetic properties of purely on-surface and subsurface…
The linear optical absorption spectra of three isomers of planar boron cluster B$_{13}$ are calculated using time-dependent spin-polarized density functional approach. The geometries of these cluster are optimized at the B3LYP/6-311+G*…
We study adsorption sites of a single Xe adatom on Nb(110) surface using a density functional theory approach: The on-top site is the most favorable position for the adsorption. We compare the binding features of the present study to…