Related papers: Raman spectra of fine-grained materials from first…
Raman spectroscopy is a powerful and nondestructive method that is widely used to study the vibrational properties of solids or molecules. Simulations of finite-temperature Raman spectra rely on obtaining polarizabilities along molecular…
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…
Strong light-matter coupling gives rise to polaritons -- quasiparticles that combine both photonic and material characteristics. Here, we show that polar nanocrystals exhibit structure- and environment-dependent Raman scattering, enabled by…
A theoretical model supported by experimental results explains the dependence of the Raman scattering signal on the evolution of structural parameters along the amorphization trajectory of polycrystalline graphene systems. Four parameters…
We present and evaluate an efficient method for simulating Raman spectra from molecular dynamics (MD) calculations {\it without} defining normal modes. We apply the method to high pressure hydrogen in the high-temperature "Phase IV": a…
Nonlinear optical generation from a crystalline material can reveal the symmetries of both its lattice structure and underlying ordered electronic phases and can therefore be exploited as a complementary technique to diffraction based…
Lattice structure and symmetry of two-dimensional (2D) layered materials are of key importance to their fundamental mechanical, thermal, electronic and optical properties. Raman spectroscopy, as a convenient and nondestructive tool, however…
Raman spectroscopy of crystalline/molecular systems is well backed with quantum chemical calculations and group theory, making it a unique characterization tool. For the "intermediate" case of nanoscale systems, however, the use of Raman…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…
In this report we present an investigation of the optical properties and band structure calculations for the photonic structures based on the functional materials- ferroelectrics. A theoretical approach to the optical properties of the 2D…
In crystalline nanoparticles the Raman peak is downshifted with respect to the bulk material and has asymmetric broadening. These effects are straightly related to the finite size of nanoparticles, giving the perspective to use the Raman…
Phonon-polaritons propagating in crystal volume offer the possibility of transferring information throughout matter (via phonons) at high (photon-like) velocity and tunable frequency/wavelength in the far-infrared. However, from the…
We develop an ab initio method to simulate the infrared vibrational response of metallic systems in the framework of time-dependent density functional perturbation theory. By introducing a generalized frequency-dependent Born effective…
We report an investigation of DyScO3 and GdScO3 single crystals by Raman scattering in various scattering configurations and at various wavelengths. The Raman spectra are well-defined and the reported spectral signature together with the…
Graphene layers placed on SrTiO3 single-crystal substrates were investigated using temperature-dependent confocal Raman spectroscopy. This approach successfully resolved distinct Raman modes of graphene that are often untraceable in…
Crystals of tetracene have been studied by means of lattice phonon Raman spectroscopy as a function of temperature and pressure. Two different phases (polymorphs I and II) have been obtained, depending on sample preparation and history.…
Since double resonance Raman (DRR) spectra are laser-energy dependent, the first-principles calculations of DRR for two-dimensional materials are challenging. Here, the DRR spectrum of monolayer MoTe$_2$ is calculated by home-made program,…
We present a practical method to compute the vibrational resonant Raman spectra in solids with delocalized excitations. We apply this approach to the study of tetrahedrous amorphous carbon. We determine the vibrational eigenmodes and…
A new numerical method is introduced for calculating the polarizability of an arbitrary dielectric object with position dependent complex permittivity. Three separate numerical approaches are provided to calculate the dipole moment of a…
Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities. Lattice…