相关论文: Raman spectra of fine-grained materials from first…
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its atomic structure and chemical composition. Interpretation of…
We present a new method to compute resonance Raman spectra based on ab initio level calculations using the frequency-dependent Placzek approximation. We illustrate the efficiency of our hybrid quantum-classical method by calculating the…
Raman spectroscopy is frequently used to identify composition, structure and layer thickness of 2D materials. Here, we describe an efficient first-principles workflow for calculating resonant first-order Raman spectra of solids within…
We study the Raman spectrum of CrI$_3$, a material that exhibits magnetism in a single-layer. We employ first-principles calculations within density functional theory to determine the effects of polarization, strain, and incident angle on…
Undoubtedly, Raman spectroscopy is one of the most elaborated spectroscopy tools in materials science, chemistry, medicine and optics. However, when it comes to the analysis of nanostructured specimens, accessing the Raman spectra resulting…
Raman spectroscopy stands as a cornerstone technique for probing collective excitations and emergent quantum phases in solids. While polarization-resolved Raman scattering has been widely used to extract symmetry information of eigenmodes,…
We present an ab initio theory of the non-resonant Raman scattering process in crystals at finite temperature in direct comparison with experiments. The theory incorporates the scattering geometry and polarization dependence of the Raman…
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…
Raman spectroscopy is a widely used, powerful, and nondestructive tool for studying the vibrational properties of bulk and low-dimensional materials. Raman spectra can be simulated using first-principles methods, but due to the high…
Investigation of organic molecular films by a method Raman of a spectroscopy is carried out. It is shown, that values of frequencies of lines in a spectrum of the lattice oscillations of the molecular films are depressed in comparison with…
Raman spectroscopy is a powerful experimental technique for characterizing molecules and materials that is used in many laboratories. First-principles theoretical calculations of Raman spectra are important because they elucidate the…
Raman spectra obtained by the inelastic scattering of light by crystalline solids contain contributions from first-order vibrational processes (e.g. the emission or absorption of one phonon, a quantum of vibration) as well as higher-order…
We present a first-principles machine-learning computational framework to investigate anharmonic effects in polarization-orientation (PO) Raman spectra of molecular crystals, focusing on anthracene and naphthalene. By combining machine…
The anharmonic lattice dynamics of oxide and halide perovskites play a crucial role in their mechanical and optical properties. Raman spectroscopy is one of the key methods used to study these structural dynamics. However, despite decades…
We report an investigation of perovskite-type LaNiO3 thin films by Raman scattering in both various scattering configurations and as a function of temperature. The room-temperature Raman spectra and the associated phonon mode assignment…
Raman micro/macro-spectroscopy allows for a non-destructive remote analysis: body and glaze, crystalline and amorphous phases can be identified, including the nanosized pigments colouring the glaze. Last generation instruments are portable…
Raman spectroscopy is a well established tool for the analysis of vibration spectra, which then allow for the determination of individual substances in a chemical sample, or for their phase transitions. In the…
Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_{3}$ is one of the simplest representatives of the class of lead relaxors and often serves as a model system for more complicated compounds. In this paper we analyse both polarized and depolarized Raman scattering…
The Raman effect -- inelastic scattering of light by lattice vibrations (phonons) -- produces an optical response closely tied to a material's crystal structure. Here we show that resonant optical excitation of IR and Raman phonons gives…
Raman spectroscopy is an important tool in the study of vibrational properties and composition of molecules, peptides and even proteins. Raman spectra can be simulated based on the change of the electronic polarizability with vibrations,…