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Surface Patterson Functions have been derived by direct inversion of experimental Low-Energy Electron Diffraction I-V spectra measured at multiple incident angles. The direct inversion is computationally simple and can be used to…
We study the relaxations, surface energies, and work functions of low index metallic surfaces using pseudopotential plane-wave density-functional calculations within the generalized gradient approximation. We study here the (100), (110),…
A multiple-moment approach to the dielectric function of a dense non-ideal plasma is treated beyond RPA including collisions in Born approximation. The results are compared with the perturbation expansion of the Kubo formula. Sum rules as…
We present the isospin- and angular-momentum-projected nuclear density functional theory (DFT) and its applications to the isospin-breaking corrections to the superallowed beta-decay rates in the vicinity of the N=Z line. A preliminary…
We present calculations of frequency-dependent complex dielectric function of dense aluminum plasma by quantum molecular dynamics method for temperatures up to 20 kK. Analysis shows that the dependencies for real and imaginary parts can be…
Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the…
The paper presents performance of the adaptive domain decomposition finite element/finite difference method for reconstruction of the dielectric permittivity and conductivity functions for 3D real-life melanoma model using measurements of…
Relaxed atomic geometries and chemisorption energies have been calculated for the dissociative adsorption of molecular hydrogen on vicinal Si(001) surfaces. We employ density-functional theory, together with a pseudopotential for Si, and…
Area-selective atomic layer deposition (AS-ALD) is an emerging technology in semiconductor manufacturing. However, accurately understanding inhibitor reactivity on surfaces remains challenging, particularly when the substrate is amorphous.…
The role of absorption in 3D electron diffraction is established through analytical theory, simulation, and dynamical refinement. A two-beam expression for the absorbed integrated intensity is derived, showing that for $t/\xi_g \ll 1$…
Density functional theory has been employed to study graphene on the (111), (100) and (110) surfaces of silicon (Si) substrates. There are several interesting findings. First, carbon atoms in graphene form covalent bonds with Si atoms, when…
We present an implementation of the linear density response function within the projector-augmented wave (PAW) method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response…
The $\sin(2\phi)$ azimuthal angular correlation between the transverse momenta of the scattered electron and the recoil proton in the $ep\to e^\prime p^\prime \pi^0$ process provides a probe for quark orbital angular momentum. We…
Hydrogenation of amorphous silicon (a-Si:H) is critical for reducing defect densities, passivating mid-gap states and surfaces, and improving photoconductivity in silicon-based electro-optical devices. Modelling the atomic scale structure…
The first principles density functional theory (DFT) calculations have been used to investigate the atomic and electronic properties of thiadiazole adsorption on the Si(001) surface. A (2x2) reconstructed clean substrate surface has been…
We present a first-principles study of the structural, electronic, and optical properties of hydrogenated amorphous silicon (a-Si:H). To this end, atomic configurations of a-Si:H with 72 and 576 atoms respectively are generated using…
The integration of III-V on silicon is still a hot topic as it will open up a way to co-integrate Si CMOS logic with photonic vices. To reach this aim, several hurdles should be solved, and more particularly the generation of antiphase…
Spectra of the degenerate two-photon absorption coefficient $\beta(\omega)$, anisotropy parameter $\sigma(\omega)$, and dichroism parameter $\delta(\omega) = \big[\sigma(\omega) + 2\eta(\omega)\big]/2$ of crystalline 110-cut GaAs, GaP, and…
We present a computationally efficient method to incorporate density-functional theory into the calculation of reflectivity in low-energy electron microscopy. The reflectivity is determined by matching plane waves representing the electron…
Dielectric metasurfaces provide a unique platform for efficient harmonic generation and optical wavefront manipulation at the nanoscale. Tailoring phase and amplitude of a nonlinearly generated wave with a high emission efficiency using…