2018
DOI: 10.1103/physrevb.97.214415
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Calculating the transport properties of magnetic materials from first principles including thermal and alloy disorder, noncollinearity, and spin-orbit coupling

Abstract: A density functional theory based two-terminal scattering formalism that includes spin-orbit coupling and spin non-collinearity is described. An implementation using tight-binding muffin-tin orbitals combined with extensive use of sparse matrix techniques allows a wide variety of inhomogeneous structures to be flexibly modelled with various types of disorder including temperature induced lattice and spin disorder. The methodology is illustrated with calculations of the temperature dependent resistivity and mag… Show more

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Cited by 60 publications
(127 citation statements)
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References 144 publications
(315 reference statements)
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“…3, where the experimental data are shown together with our results and also with calculations of Starikov et al [26], who modeled the temperature-induced disorder by means of supercells. Our calculation of ρ aver accounts quite well for the trend but the agreement with experiment is less good than for the calculations of Starikov et al [26]. A possible reason for this may be the different models used to describe the thermal disorder by Starikov et al [26] (supercells) and by us (CPA [21]).…”
Section: Calculation Of Transport Quantitiessupporting
confidence: 74%
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“…3, where the experimental data are shown together with our results and also with calculations of Starikov et al [26], who modeled the temperature-induced disorder by means of supercells. Our calculation of ρ aver accounts quite well for the trend but the agreement with experiment is less good than for the calculations of Starikov et al [26]. A possible reason for this may be the different models used to describe the thermal disorder by Starikov et al [26] (supercells) and by us (CPA [21]).…”
Section: Calculation Of Transport Quantitiessupporting
confidence: 74%
“…Our calculation of ρ aver accounts quite well for the trend but the agreement with experiment is less good than for the calculations of Starikov et al [26]. A possible reason for this may be the different models used to describe the thermal disorder by Starikov et al [26] (supercells) and by us (CPA [21]).…”
Section: Calculation Of Transport Quantitiescontrasting
confidence: 46%
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“…Data for L < 4 nm is excluded from the linear fit. 28 values of L not characteristic of the bulk material as illustrated in the inset to Fig. 1.…”
Section: Introductionmentioning
confidence: 94%
“…[23][24][25][26] For disordered materials, the linear dependence of the resistance R on the length L of the scattering region allows the interface contribution to be factored out by extracting the bulk resistivity from the linear part of R(L). 27,28 An analogous procedure can be applied to study the magnetization damping [27][28][29] where interfaces give rise to important observable effects. 1 In the case of spin-flipping, the exponential dependence on L of the transmission probability T σσ of states with spin σ from one lead into states with spin σ in the other lead makes this numerically challenging.…”
Section: Introductionmentioning
confidence: 99%