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The correlations between properties of hydrogenated diamond like carbon films and their Raman spectra have been investigated. The films are prepared by plasma deposition technique, keeping different hydrogen to methane ratio during the…
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…
Development of new functional ceramics is important for several applications, including electrochemical batteries and fuel cells. Computational prescreening and selection of such materials can help discover novel materials but is…
A detailed investigation of the structural and vibrational properties of various prestressed silicon nitride membranes patterned with one-dimensional photonic crystal structures is presented. The tensile stress-related deformation of the…
Raman spectroscopy is a valuable characterization tool for two-dimensional materials. Starting from model Hamiltonians for Chern insulators and magnetized monolayers of transition metal dichalcogenides, we theoretically predict two…
The influence of ligands on the low frequency vibration of different thicknesses cadmium selenide colloidal nanoplatelets is investigated using resonant low frequency Raman scattering. The strong vibration frequency shifts induced by ligand…
We consider a model for a one-dimensional photonic crystal formed by a succession of Kerr-type equidistant spaceless interfaces immersed in a linear medium. We calculate the band structure and reflectance of this structure as a function of…
Raman spectroscopy is an advantageous method for studying the local structure of materials, but the interpretation of measured spectra is complicated by the presence of oblique phonons in polycrystals of polar materials. Whilst group theory…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
We investigate the dependence of the hardness of materials on their elastic stiffness. This is possible by constructing a series of model potentials of the Morse type; starting on modelling natural Cu, the model potential exhibit an…
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…
The symmetry group analysis is applied to classify the phonon modes of $N$-stacked graphene layers (NSGL's) with AB- and AA-stacking, particularly their infra-red and Raman properties. The dispersions of various phonon modes are calculated…
Understanding temperature-dependent hardness of covalent materials is not only of fundamental scientific interest, but also of crucial importance for technical applications. In this work, a temperature-dependent hardness formula for…
Using first-principles calculations, we study the dependence of the electronic and vibrational properties of multi-layered PbI 2 crystals on the number of layers and focus on the electronic-band structure and the Raman spectrum.…
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…
Copper matrix composite materials have exhibited a high potential in applications where excellent conductivity and mechanical properties are required. In this study, the machine learning models have been applied to predict the hardness of…
Studying the jamming transition of granular and colloidal systems, has lead to a proliferation of theoretical and numerical results formulated in the language of the eigenspectrum of the dynamical matrix for these disordered system. Only…
The vibrational spectroscopy of semiconductor nanostructures can provide important information on their structure. In this work, experimental Raman and infrared spectra are compared with vibrational spectra of CdSe/CdS core/shell…
2D layered materials have recently attracted tremendous interest due to their fascinating properties and potential applications. The interlayer interactions are much weaker than the intralayer bonds, allowing the as-synthesized materials to…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…