Structural and Magneto-Optical properties of ultrathin films of Nin/Rh(001) and Non Linear Optical properties of chalcone derivative 4-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl 4-methylbenzene-1-sulfonate : Theoretical Study

Abstract

In the first part we employed first-principles calculations to analyze the structural, magnetic, and magneto-optical properties of ultrathin Ni films grown by pseudomorphic epitaxy on semi-infinite crystals of Rh in the [001] crystallographic direction. We adopted a relativistic method using the DFT theorem and local spin density approximation (LSDA). We calculated the electronic structure using the Spin-Polarized Relativistic (SPR) Linear Muffin-Tin Orbitals (LMTO) with the Atomic Sphere Approximation (ASA) approach. The crystalline structure is determined using a relaxation process that led to a body-centered tetragonal (BCT) structure. Magnetic calculations indicate that the inter-plane interaction is ferromagnetic, with a higher magnetic moment. The Kubo-Greenwood linear response is used to calculate the dispersion of the optical conductivity tensor based on the frequency of incoming electromagnetic radiation. Polar magneto-optical Kerr effect spectra are provided over a photon energy range of up to 10 eV. Interband transitions describe the microscopic origins of Kerr rotations. The second part presents a theoretical study on the chalcone derivative, 4-[(1E)-3-(4-methoxyphenyl)-3-oxoprop-1-en-1-yl]phenyl 4-methylbenzene-1-sulfonate (4MPMS). Density functional theory is employed to perform calculations on geometry optimization, vibrational spectrum, 1H and 13C NMR chemical shifts, frontier molecular orbital energies and nonlinear optical characteristics using the B3LYP level with the 6-311++G(d,p) basis set. The polarizability (α), anisotropy of polarizability (Δα), first and second order hyperpolarizability (β and γ) are studied in static and frequency-dependent (532 nm) state. The results showed that the frequency dependent nonlinear optical characteristics of 4MPMS, are higher than the static ones and the title molecule might be applicable for first and second order nonlinear optical materials along with a good consistency between the experimental and theoretical structure.