Related papers: Raman Tensor Calculation for Magnesium Phthalocyan…

Photoionization dynamics of the RNA base Uracil is studied in the framework of Density Functional Theory (DFT). The photoionization calculations take advantage of a newly developed parallel version of a multicentric approach to the…

We perform polarization-resolved Raman spectroscopy on graphene in magnetic fields up to 45T. This reveals a filling-factor-dependent, multi-component anticrossing structure of the Raman G peak, resulting from magnetophonon resonances…

Raman spectroscopy of graphene is reviewed from a theoretical perspective. After an introduction of the building blocks (electronic band structure, phonon dispersion, electron-phonon interaction, electron-light coupling), Raman intensities…

The structural, vibrational, thermodynamical and optical properties of technologically important, weakly coupled MAX compound, Sc2AlC are calculated using density functional theory (DFT). The structural properties of Sc2AlC are compared…

Accurate prediction of muon hyperfine constants is useful for interpreting muon spin spectroscopy data, yet standard methods such as density functional theory (DFT) compute muon-electron pair density functions, and thus hyperfine constants,…

Density functional theory (DFT) calculations of the energy of magnetic anisotropy for diluted ferromagnetic semiconductor GeMnTe were performed using using OpenMX package with fully relativistic pseudopotentials. The influence of hole…

Raman scattering from the acoustic phonons confied in si nanocrystals is investigated by a microscopic lattice-dynamical calculation. Polarized and depolarized spectra are found to be rather different, indicated from different acoustic…

Quantum-mechanical ab initio calculations are performed to elucidate the vibrational spectroscopic features of a common irradiation-induced defect in diamond, i.e. the neutral vacancy. Raman spectra are computed analytically through a…

We present a framework to compute amplitudes for the gravitational analog of the Raman process, a quasi-elastic scattering of waves off compact objects, in worldline effective field theory (EFT). As an example, we calculate third…

In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety…

Using a density-functional based algorithm, the full IR and Raman spectra are calculated for the neutral Ti_8C_12 cluster assuming geometries of Th, Td, D2d and C3v symmetry. The Th pentagonal dodecahedron is found to be dynamically…

Inelastic (Raman) light scattering intensities for a 42-electron quantum dot under off-resonance conditions and in different spin and angular momentum channels are computed in order to test whether final collective states become the…

This work presents a tunable varactor with tunability in the range of 100s of MHz and a capacitance delta of about 36 pF by employing a perpendicular magnetic field to a capacitively-coupled (CCP) RF plasma cell. A comprehensive…

The sensitivity of computed DFT (Density Functional Theory) molecular properties (including energetics, geometries, vibrational frequencies, and infrared intensities) to the radial and angular numerical integration grid meshes, as well as…

Materials design based on density functional theory (DFT) calculations is an emergent field of great potential to accelerate the development and employment of novel materials. Magnetic materials play an essential role in green energy…

We performed comparable polarized Raman scattering studies of MoTe2 and WTe2. By rotating crystals to tune the angle between the principal axis of the crystals and the polarization of the incident/scattered light, we obtained the angle…

Using first-principles calculations based on density functional theory and the nonequilibrium Green function formalism, we studied the spin transport through metal-phthalocyanine (MPc, M=Ni, Fe, Co, Mn, Cr) molecules connected to aurum…

Meson Green's functions and decay constants $f_{\Gamma}$ in different channels $\Gamma$ are calculated using the Field Correlator Method. Both, spectrum and $f_\Gamma$, appear to be expressed only through universal constants: the string…

We propose and demonstrate a novel technique that combines Raman scattering and optical cycling in molecules with diagonal Franck-Condon factors. This resonance Raman optical cycling manipulates molecules to behave like efficient…

We describe a new optical diagnostic for determining the composition of gases by measuring the motion of atoms and molecules trapped within very deep optical lattices. This non-resonant method is analogous to conventional Raman scattering,…