Related papers: Raman Tensor Calculation for Magnesium Phthalocyan…
The exploration of multi-principal-component alloys (MPCAs) as potential functional materials in research is still in its early phase, with most studies centred on their potential application as structural materials. Magnetic materials…
In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
We present it ab-initio calculations of the non-resonant Raman spectra of zigzag and armchair BN nanotubes. In comparison, we implement a generalized bond-polarizability model where the parameters are extracted from first-principles…
The mass spectra of $D_s$ meson is obtained in the framework of relativistic independent quark model using Martin like potential for the quark confinement. The predicted excited states are in good agreement with the experimental results as…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
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…
We calculate the eigenstates of a diatomic molecule in a range of model mean-field potentials, and evaluate the evolution of their associated Raman spectra with field strength. We demonstrate that dramatic changes in the appearance 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…
Metalated phthalocyanines (Pc's) are robust and versatile molecular complexes, whose properties can be tuned by changing their functional groups and central metal atom. The electronic structure of magnesium Pc (MgPc) - structurally and…
We study exchange couplings in the organic magnets copper(II) phthalocyanine (Cu(II)Pc) and manganese(II) phthalocyanine (Mn(II)Pc) by a combination of Green's function perturbation theory and \textsl{ab initio} density-functional theory…
The spectroscopy of light, strange baryons have been an important aspect with still unknown resonances and intrinsic baryonic properties. The present document is focused on the $\Delta$ baryons unlike earlier work, here all the four isospin…
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…
In this work, different computational methods such as HF, B3LYP, range separated functionals (CAM-B3LYP and LC-BLYP) with 6-31G* basis set were applied to investigate the electronic, spectroscopic and nonlinear optical properties of…
A scanning tunneling microscope is used to generate the electroluminescence of phthalocyanine molecules deposited on NaCl/Ag(111). Photon spectra reveal an intense emission line at 1.9 eV that corresponds to the fluorescence of the…
Recent interest in very thin single phase Ga1-xMnxN dilute magnetic layers increased needs for precise, non-destructive, and relatively fast characterization methods with key issues being the macroscopic lateral Mn distribution and the…
We have calculated the electromagnetic spectral function (SF) vis-\`{a}-vis the dilepton rate (DR) by evaluating the one-loop photon polarisation tensor for a strongly magnetised hot and dense medium. The calculation is performed in the…
We calculate the density distribution of protons and neutrons for $^{40,42, 44,48}Ca$ in the frame-work of relativistic mean field (RMF) theory with NL3 and G2 parameter sets. The microscopic proton-nucleus optical potential for $p+^{40}Ca$…
The atomic and electronic structures of Pd3N, PdN and PdN2 were investigated using ab initio density-functional theory (DFT). We studied cohesive energy vs. volume equation of states (EOS) for a set of reported and hypothetical structures.…
Spectra of the neutral heavy mesons, $\eta_c(1S,2S)$, $J/\psi$, $\psi(2S)$, $\eta_b(1S,2S,3S)$, $\Upsilon(1S,2S,3S)$, $D$, $D^\ast$, $B$, $B^\ast$, $B_s$ and $B_s^\ast$, in a homogeneous magnetic field are analyzed in a potential model of…