Ab–initio calculation of Kerr spectra for semi–infinite systems including multiple reflections and optical interferences
نویسنده
چکیده
Based on Luttinger’s formulation the complex optical conductivity tensor is calculated within the framework of the spin–polarized relativistic screened Korringa–Kohn–Rostoker method for layered systems by means of a contour integration technique. For polar geometry and normal incidence ab–initio Kerr spectra of multilayer systems are then obtained by including via a 2× 2 matrix technique all multiple reflections between layers and optical interferences in the layers. Applications to Co|Pt5 and Pt3 |Co|Pt5 on the top of a semi–infinite fcc–Pt(111) bulk substrate show good qualitative agreement with the experimental spectra, but differ from those obtained by applying the commonly used
منابع مشابه
Limitations of the two-media approach in calculating magneto–optical properties of layered systems
It is shown that in polar geometry and normal incidence the 2 × 2 matrix technique – as discussed in detail in a preceeding paper [1] – accounts correctly for multiple reflections and optical interferences, and reduces only in the case of a periodic sequence of identical layers to the Fresnel formula of reflectivity, which in turn is the theoretical basis of the two–media approach, widely used ...
متن کاملAB Initio Study of Molecular Struture, Energetic and Vibrational Spectra of (GaN)4 Nanosemiconductor
In recent years there has been considerable interest in the structures, energies and thermodynamics of(GaN)4 clusters and it is the subject of many experimental and theoretical studies because of theirfundamental importance in chemical and physical process. All calculation of this study is carried outby Gaussian 98. Geometry optimization for (GaN)4 nanocluster are be fulfilled at B3LYP, B1LYPan...
متن کاملElectronic structure and magneto-optical Kerr effect spectra of ferromagnetic shape-memory Ni-Mn-Ga alloys: Experiment and density functional theory calculations
In this joint experimental and ab initio study, we focused on the influence of the chemical composition and martensite phase transition on the electronic, magnetic, optical, and magneto-optical properties of the ferromagnetic shape-memory Ni-Mn-Ga alloys. The polar magneto-optical Kerr effect (MOKE) spectra for the polycrystalline sample of the Ni-Mn-Ga alloy of Ni60Mn13Ga27 composition were me...
متن کاملInvestigation of Water Cluster ((H2O)n , n = 2-6) in Aspect of Structures, Energies and Thermodynamic Properties by Ab Initio methods
The intermolecular forces between water molecules are of great importance in many areas of chemistry including solvation, solution chemistry, and biochemistry. As a result of this (H2O)n systems have received a great significant of attention, both experimental and theoretical. All calculation of this study are carried out by Gaussian 98 soft ware. Geometry optimization for each cluster were be ...
متن کاملAb Initio Calculation 29Si NMR Chemical Shift Studies on Silicate Species in Aqueous and Gas Phase
Nowadays NMR spectroscopy becomes a powerful tool in chemistry because of the NMR chemical shifts. Hartree–Fock theory and the Gauge-including atomic orbital (GIAO) methods are used in the calculation of 29Si NMR chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. Calculations have been performed at geo...
متن کامل