Related papers: Raman Tensor Calculation for Magnesium Phthalocyan…
Search for single-molecule magnets (SMMs) with high blocking temperature (TB) is urgent for practical applications in magnetic recording, molecular spintronics and quantum computing. Based on the First-principles calculations, magnetic…
In the frame work of relativistic mean field (RMF) theory, we calculate the density distribution of protons and neutrons for $^{40,42, 44,48}Ca$ with NL3 and G2 parameter sets. The microscopic proton-nucleus optical potential for…
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…
Phthalocyanines as organic semiconductors and molecular magnets provide plenty of industrial or high-tech applications from dyes and pigments up to gas sensors, molecular electronics, spintronics and quantum computing. Copper phthalocyanine…
We calculate magneto-optical rptation of spectrally impure fileds in an optically thick cold atmic medium. We show that the spectral impurity leads to non-linear dependence of the rotation angle on optical density. Using our calculations,…
Resonant inelastic (Raman) light scattering off neutral GaAs quantum dots which contain a mean number, N=42, of electron-hole pairs is computed. We find Raman amplitudes corresponding to strongly collective final states (charge-density…
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,…
2D magnetism in triangular lattices has already shown potential for hosting exotic magnetic states. Control of these magnetic states, both in terms of magnetic properties and in terms of charge doping would be the next step. This makes…
The evolution of the optical branch in the Raman spectra of (Ga,Mn)N:Mg epitaxial layers as a function of the Mn and Mg concentrations, reveals the interplay between the two dopants. We demonstrate that the various Mn-Mg-induced vibrational…
Molecular vibrations and their dynamics are of outstanding importance for electronic and thermal transport in nanoscale devices as well as for molecular catalysis. The vibrational dynamics of <100 molecules are studied through three-colour…
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…
We investigate the vibrational properties of Pt- and Pd-phthalocyanine (PtPc and PdPc) molecules on Ag(111) with high resolution electron energy loss spectroscopy (HREELS). In the monolayer regime, both molecules exhibit long range order.…
We introduce a formalism to compute the neutron magnetic form factor Fm(q) within a first-principles Density Functional Theory (DFT) + Dynamical Mean Field Theory (DMFT). The approach treats spin and orbital interactions on the same footing…
Density functional theory (DFT) provides a theoretical framework for efficient and fairly accurate calculations of the electronic structure of molecules and crystals. The main features of density functional theory are described and DFT…
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 propose a new algorithm for calculation of vibrational spectra of molecules using tensor train decomposition. Under the assumption that eigenfunctions lie on a low-parametric manifold of low-rank tensors we suggest using well-known…
The absolute integrated intensity of the single-phonon Raman peak at 1580 cm^{-1} is calculated for a clean graphene monolayer. The resulting intensity is determined by the trigonal warping of the electronic bands and the anisotropy of the…
The work presents the electronic structure, spin state and optical properties of TM-dinuclear molecules (TM = Cr, Mn, Fe, Co, and Ni) which was modelled according to the recently reported Pt$^{II}$-dinuclear complex…
The weakly screened electron-hole interactions in an atomically thin semiconductor not only downshift its excitation spectrum from a quasiparticle one, but also redistribute excitation energies and wavefunction characters with profound…
We have studied the electronic structure of the molecular ferromagnet $\beta$-Mn phthalocyanine ($\beta$-MnPc) in a polycrystalline form, which has been reported to show ferromagnetism at T$<$8.6 K, by x-ray absorption spectroscopy (XAS)…