相关论文: Raman Model Predicting Hardness of Covalent Crysta…
Using a valence force field model based on that introduced by Martin, we present three related methods through which we analytically determine valence force field parameters. The methods introduced allow easy derivation of valence force…
In the present work we have proposed the method that allows one to easily estimate hardness and bulk modulus of known or hypothetical solid phases from the data on Gibbs energy of atomization of the elements and corresponding covalent…
We demonstrate the possibility in quantifying the Raman intensities for both specimen and substrate layers in a common stacked experimental configuration and, consequently, propose a general and rapid thickness identification technique for…
Two-dimensional (2D) layered materials have been extensively studied owing to their fascinating and technologically relevant properties. Their functionalities can be often tailored by the interlayer stacking pattern. Low-frequency (LF)…
Fracture toughness $K_{IC}$ plays an important role in materials design. Along with numerous experimental methods to measure fracture toughness of materials, its understanding and theoretical prediction is very important. However,…
In chemical processing and bioprocessing, conventional online sensors are limited to measure only basic process variables like pressure and temperature, pH, dissolved O and CO$_2$ and viable cell density (VCD). The concentration of other…
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…
For many materials, Raman spectra are intricately structured and provide valuable information about compositional stoichiometry and crystal quality. Here we use density-functional theory calculations, mass approximation, and the Raman…
Recently, two unusual features were theoretically predicted for the Raman response of out-of-plane phonons in magnetic two-dimensional materials hosting massive Dirac fermions. First, the phase difference between certain Raman tensor…
Transient absorption and Raman scattering measurements on noble metal nanoparticles offer complimentary information on their vibrational modes and mechanical interactions with their surroundings. We have developed a comprehensive modeling…
The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…
By performing density functional theory-based ab-initio calculations, Raman active phonon modes of novel single-layer two-dimensional (2D) materials and the effect of in-plane biaxial strain on the peak frequencies and corresponding…
The bremsstrahlung cross section for relativistic electrons in a crystal is split into the sum of coherent and incoherent parts (the last is due to a thermal motion of atoms in the crystal). Although the spectrum of incoherent radiation in…
A consistent calculation of resonant inelastic (Raman) scattering amplitudes for relatively large quantum dots, which takes account of valence-band mixing, discrete character of the spectrum in intermediate and final states, and…
We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations…
Lattice vibration frequencies are related to many important materials properties such as thermal and electrical conductivity as well as superconductivity. However, computational calculation of vibration frequencies using density functional…
Low-frequency Raman and inelastic neutron scattering of amorphous bis-phenol A polycarbonate is measured at low temperature, and compared. The vibrational density of states and light-vibration coupling coefficient are determined. The…
The vibrational properties of ErTe$_3$ were investigated using Raman spectroscopy and analyzed on the basis of peculiarities of the RTe$_3$ crystal structure. Four Raman active modes for the undistorted structure, predicted by factor-group…
Coherent Raman scattering provides highly sensitive vibrational analysis through nonlinear light-matter interactions. However, its application to metal interfaces has remained challenging because the intrinsically large non-resonant…
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…