Evaluation of the optical conductivity tensor in terms of contour integrations

For the case of finite life-time broadening the standard Kubo-formula for the optical conductivity tensor is rederived in terms of Green's functions by using contour integrations, whereby finite temperatures are accounted for by using the Fermi-Dirac distribution function. For zero life-time broadening, the present formalism is related to expressions well-known in the literature. Numerical aspects of how to calculate the corresponding contour integrals are also outlined.Comment: 8 pages, Latex + 2 figure (Encapsulated Postscript

Electrical transport properties of bulk Nic_{c}Fe1−c_{1-c} alloys and related spin-valve systems

Within the Kubo-Greenwood formalism we use the fully relativistic, spin-polarized, screened Korringa-Kohn-Rostoker method together with the coherent-potential approximation for layered systems to calculate the resistivity for the permalloy series Ni$_{c}$Fe$_{1-c}$. We are able to reproduce the variation of the resistivity across the entire series; notably the discontinuous behavior in the vicinity of the structural phase transition from bcc to fcc. The absolute values for the resistivity are within a factor of two of the experimental data. Also the giant magnetoresistance of a series of permalloy-based spin-valve structures is estimated; we are able to reproduce the trends and values observed on prototypical spin-valve structures.Comment: 6 pages, ReVTeX + 4 figures (Encapsulated Postscript), submitted to PR

Development of dispersion strengthened nickel-chromium alloy (Ni-Cr-ThO2) sheet for space shuttle vehicles, part 2

Two dispersion strengthened nickel base alloy systems were developed for use at temperatures up to 1204 C(2200 F); TD nickel chromium (TDNiCr) and TD nickel chromium aluminum (TDNiCrA1). They are considered candidate materials for use on the thermal protection systems of the space shuttle and for long term use in aircraft gas turbine engine applications. Improved manufacturing processes were developed for the fabrication of TDNiCr sheet and foil to specifications. Sheet rolling process studies and extrusion studies were made on two aluminum containing alloys: Ni-16%Cr-3.5%A1-2%ThO2 and Ni-16%Cr-5.0%A12%ThO2. Over 1600 kg.(3500 lb.) of plate, sheet, foil, bar and extrusion products were supplied to NASA Centers for technology studies

Numerically improved computational scheme for the optical conductivity tensor in layered systems

The contour integration technique applied to calculate the optical conductivity tensor at finite temperatures in the case of layered systems within the framework of the spin-polarized relativistic screened Korringa-Kohn-Rostoker band structure method is improved from the computational point of view by applying the Gauss-Konrod quadrature for the integrals along the different parts of the contour and by designing a cumulative special points scheme for two-dimensional Brillouin zone integrals corresponding to cubic systems.Comment: 17 pages, LaTeX + 4 figures (Encapsulated PostScript), submitted to J. Phys.: Condensed Matter (19 Sept. 2000

Spin-polarized surface states close to adatoms on Cu(111)

We present a theoretical study of surface states close to 3d transition metal adatoms (Cr, Mn, Fe, Co, Ni and Cu) on a Cu(111) surface in terms of an embedding technique using the fully relativistic Korringa-Kohn-Rostoker method. For each of the adatoms we found resonances in the s-like states to be attributed to a localization of the surface states in the presence of an impurity. We studied the change of the s-like densities of states in the vicinity of the surface state band-edge due to scattering effects mediated via the adatom's d-orbitals. The obtained results show that a magnetic impurity causes spin-polarization of the surface states. In particular, the long-range oscillations of the spin-polarized s-like density of states around an Fe adatom are demonstrated.Comment: 5 pages, 5 figures, submitted to PR

Magnetic properties of Quantum Corrals from first principles calculations

We present calculations for electronic and magnetic properties of surface states confined by a circular quantum corral built of magnetic adatoms (Fe) on a Cu(111) surface. We show the oscillations of charge and magnetization densities within the corral and the possibility of the appearance of spin--polarized states. In order to classify the peaks in the calculated density of states with orbital quantum numbers we analyzed the problem in terms of a simple quantum mechanical circular well model. This model is also used to estimate the behaviour of the magnetization and energy with respect to the radius of the circular corral. The calculations are performed fully relativistically using the embedding technique within the Korringa-Kohn-Rostoker method.Comment: 14 pages, 9 figures, submitted to J. Phys. Cond. Matt. special issue on 'Theory and Simulation of Nanostructures