Ni(111)|Graphene|h-BN Junctions as Ideal Spin Injectors

Deposition of graphene on top of hexagonal boron nitride (h-BN) was very recently demonstrated while graphene is now routinely grown on Ni. Because the in-plane lattice constants of graphite, h-BN, graphite-like BC2N and of the close-packed surfaces of Co, Ni and Cu match almost perfectly, it should be possible to prepare ideal interfaces between these materials which are respectively, a semimetal, insulator, semiconductor, ferromagnetic and nonmagnetic metals. Using parameter-free energy minimization and electronic transport calculations, we show how h-BN can be combined with the perfect spin filtering property of Ni|graphite and Co|graphite interfaces to make perfect tunnel junctions or ideal spin injectors (SI) with any desired resistance-area product.Comment: 4 pages, 4 figures. Accepted for publication in Physical Review

Direct Method for Calculating Temperature-Dependent Transport Properties

We show how temperature-induced disorder can be combined in a direct way with first-principles scattering theory to study diffusive transport in real materials. Excellent (good) agreement with experiment is found for the resistivity of Cu, Pd, Pt (and Fe) when lattice (and spin) disorder are calculated from first principles. For Fe, the agreement with experiment is limited by how well the magnetization (of itinerant ferromagnets) can be calculated as a function of temperature. By introducing a simple Debye-like model of spin disorder parameterized to reproduce the experimental magnetization, the temperature dependence of the average resistivity, the anisotropic magnetoresistance and the spin polarization of a Ni$_{80}$Fe$_{20}$ alloy are calculated and found to be in good agreement with existing data. Extension of the method to complex, inhomogeneous materials as well as to the calculation of other finite-temperature physical properties within the adiabatic approximation is straightforward.Comment: Accepted as a Rapid Communication in Physical Review

Calculating the transport properties of magnetic materials from first-principles including thermal and alloy disorder, non-collinearity and spin-orbit coupling

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 magnetization damping for the important substitutional disordered magnetic alloy Permalloy (Py), Ni$_{80}$Fe$_{20}$. Comparison of calculated results with recent experimental measurements of the damping (including its temperature dependence) indicates that the scattering approach captures the most important contributions to this important property.Comment: 26 pages, 24 figure

A unified first-principles study of Gilbert damping, spin-flip diffusion and resistivity in transition metal alloys

Using a formulation of first-principles scattering theory that includes disorder and spin-orbit coupling on an equal footing, we calculate the resistivity $\rho$, spin flip diffusion length $l_{sf}$ and the Gilbert damping parameter $\alpha$ for Ni$_{1-x}$Fe$_x$ substitutional alloys as a function of $x$. For the technologically important Ni$_{80}$Fe$_{20}$ alloy, permalloy, we calculate values of $\rho = 3.5 \pm 0.15$ $\mu$Ohm-cm, $l_{sf}=5.5 \pm 0.3$ nm, and $\alpha= 0.0046 \pm 0.0001$ compared to experimental low-temperature values in the range $4.2-4.8$ $\mu$Ohm-cm for $\rho$, $5.0-6.0$ nm for $l_{sf}$, and $0.004-0.013$ for $\alpha$ indicating that the theoretical formalism captures the most important contributions to these parameters.Comment: Published in Physical Review Letter

Spin-orbit-coupling induced domain-wall resistance in diffusive ferromagnets

We investigate diffusive transport through a number of domain wall (DW) profiles of the important magnetic alloy Permalloy taking into account simultaneously noncollinearity, alloy disorder, and spin-orbit coupling fully quantum mechanically, from first principles. In addition to observing the known effects of magnetization mistracking and anisotropic magnetoresistance, we discover a not-previously identified contribution to the resistance of a DW that comes from spin-orbit-coupling-mediated spin-flip scattering in a textured diffusive ferromagnet. This adiabatic DW resistance, which should exist in all diffusive DWs, can be observed by varying the DW width in a systematic fashion in suitably designed nanowires.Comment: 5 pages, 4 figure

First-principles calculations of magnetization relaxation in pure Fe, Co, and Ni with frozen thermal lattice disorder

The effect of the electron-phonon interaction on magnetization relaxation is studied within the framework of first-principles scattering theory for Fe, Co, and Ni by displacing atoms in the scattering region randomly with a thermal distribution. This "frozen thermal lattice disorder" approach reproduces the non-monotonic damping behaviour observed in ferromagnetic resonance measurements and yields reasonable quantitative agreement between calculated and experimental values. It can be readily applied to alloys and easily extended by determining the atomic displacements from ab initio phonon spectra