Spin projection and spin current density within relativistic electronic transport calculations

A spin projection scheme is presented which allows the decomposition of the electric conductivity into two different spin channels within fully relativistic $ab$ $initio$ transport calculations that account for the impact of spin-orbit coupling. This is demonstrated by calculations of the spin-resolved conductivity of Fe$_{1-x}$Cr$_x$ and Co$_{1-x}$Pt$_x$ disordered alloys on the basis of the corresponding Kubo-Greenwood equation implemented using the Korringa-Kohn-Rostoker coherent potential approximation (KKR-CPA) band structure method. In addition, results for the residual resistivity of diluted Ni-based alloys are presented that are compared to theoretical and experimental ones that rely on Mott's two-current model for spin-polarized systems. The application of the scheme to deal with the spin-orbit induced spin Hall effect is discussed in addition

Coherent description of the intrinsic and extrinsic anomalous Hall effect in disordered alloys on an abab initioinitio level

A coherent description of the anomalous Hall effect (AHE) is presented that is applicable to pure as well as disordered alloy systems by treating all sources of the AHE on equal footing. This is achieved by an implementation of the Kubo-St\v{r}eda equation using the fully relativistic Korringa-Kohn-Rostoker (KKR) Green's function method in combination with the Coherent Potential Approximation (CPA) alloy theory. Applications to the pure elemental ferromagnets bcc-Fe and fcc-Ni led to results in full accordance with previous work. For the alloy systems fcc-Fe$_x$Pd$_{1-x}$ and fcc-Ni$_x$Pd$_{1-x}$ very satisfying agreement with experiment could be achieved for the anomalous Hall conductivity (AHC) over the whole range of concentration. To interpret these results an extension of the definition for the intrinsic AHC is suggested. Plotting the corresponding extrinsic AHC versus the longitudinal conductivity a linear relation is found in the dilute regimes, that allows a detailed discussion of the role of the skew and side-jump scattering processes.Comment: * shortened manuscript * slight rewordings * changed line style in Fig 1 * corrected misprinted S (skewness) factor * merged Fig. 3 with Fig. 1 * new citation introduce

Anomalous Hall Effect in Ferromagnetic Metals: Role of Phonons at Finite Temperature

The anomalous Hall effect in a multiband tight-binding model is numerically studied taking into account both elastic scattering by disorder and inelastic scattering by the electron-phonon interaction. The Hall conductivity is obtained as a function of temperature $T$, inelastic scattering rate $\gamma$, chemical potential $\mu$, and impurity concentration $x_{\rm imp}$. We find that the new scaling law holds over a wide range of these parameters; $-\sigma_{xy}= (\alpha \sigma_{xx0}^{-1} + \beta \sigma_{xx0}^{-2}) \sigma_{xx}^2 + b$, with $\sigma_{\mu \nu}$ ($\sigma_{\mu \nu 0}$) being the conductivity tensor (with only elastic scattering), which corresponds to the recent experimental observation [Phys. Rev. Lett. {\bf 103} (2009) 087206]. The condition of this scaling is examined. Also, it is found that the intrinsic mechanism depends on temperature under a resonance condition.Comment: 5 figure

An ab initio investigation of how residual resistivity can decrease when an alloy is deformed

For a class of transition metal materials residual resistivity is observed to decrease when the materials are deformed and short-range order is removed. We investigate this counter-intuitive behavior with an ab initio theoretical study of the residual resistivity of several late transition metal-rich disordered alloys. The calculations are performed using the Korringa-Kohn-Rostoker (KKR) method applied to the Kubo-Greenwood formalism. The electronic effects arising from short-range ordering and clustering within the disorder are described using the non-local coherent-potential approximation (NL-CPA). We find a simple, general explanation of this K-state-like effect in terms of changes to the amplitude for d-electron hopping between majority late transition metal nearest-neighbor atoms at the Fermi energy. Copyright (C) EPLA, 201

Electronic transport in ferromagnetic alloys and the Slater-Pauling curve

Experimental measurements of the residual resistivity rho(x) of the binary-alloy system Fe1-xCrx have shown anomalous concentration dependence which deviates significantly from Nordheim's rule. In the low (x < 10%) Cr concentration regime the resistivity has been found to increase linearly with x until approximate to 10% Cr where the resistivity reaches a plateau persisting to approximate to 20% Cr. In this paper we present ab initio calculations of rho(x) which explain this anomalous behavior and which are based on the Korringa-Kohn-Rostoker method in conjunction with the Kubo-Greenwood formalism. Furthermore we are able to show that the effects of short-range ordering or clustering have little effect via our use of the nonlocal coherent-potential approximation. For the interpretation of the results we study the alloy electronic structure by calculating the Bloch spectral function particularly in the vicinity of the Fermi energy. From the analysis of our results we infer that a similar behavior of the resistivity should also be obtained for iron-rich Fe1-xVx alloys-an inference confirmed by further explicit resistivity calculations. Both of these alloy systems belong to the same branch of the famous Slater-Pauling plot, and we postulate that other alloy systems from this branch should show a similar behavior. Our calculations show that the appearance of the plateau in the resistivity can be attributed to the dominant contribution of minority-spin electrons to the conductivity which is nearly unaffected by the increase in Cr/V concentration x, and we remark that this minority-spin electron feature is also responsible for the simple linear variation in the average moment in the Slater-Pauling plot for these materials

Theory of electronic transport in random alloys with short-range order: Korringa-Kohn-Rostoker nonlocal coherent potential approximation

We present an ab initio formalism for the calculation of transport properties in compositionally disordered systems within the framework of the Korringa-Kohn-Rostoker nonlocal coherent potential approximation. Our formalism is based on the single-particle Kubo-Greenwood linear response and provides a natural means of incorporating the effects of short-range order upon the transport properties. We demonstrate the efficacy of the formalism by examining the effects of short-range order and clustering upon the transport properties of disordered AgPd and CuZn alloys