A.A. Starikov

Graphite and graphene as perfect spin filters

Based upon the observations (i) that their in-plane lattice constants match almost perfectly and (ii) that their electronic structures overlap in reciprocal space for one spin direction only, we predict perfect spin filtering for interfaces between graphite and (111) fcc or (0001) hcp Ni or Co. The spin filtering is quite insensitive to roughness and disorder. The formation of a chemical bond between graphite and the open d-shell transition metals that might complicate or even prevent spin injection into a single graphene sheet can be simply prevented by dusting Ni or Co with one or a few monolayers of Cu while still preserving the ideal spin-injection property.

Theoretical prediction of perfect spin filtering at interfaces between close-packed surfaces of Ni or Co and graphite or graphene

The in-plane lattice constants of close-packed planes of fcc and hcp Ni and Co match that of graphite almost perfectly so that they share a common two-dimensional reciprocal space. Their electronic structures are such that they overlap in this reciprocal space for one spin direction only allowing us to predict perfect spin filtering for interfaces between graphite and (111) fcc or (0001) hcp Ni or Co. First-principles calculations of the scattering matrix show that the spin filtering is quite insensitive to amounts of interface roughness and disorder which drastically influence the spin-filtering properties of conventional magnetic tunnel junctions or interfaces between transition metals and semiconductors. When a single graphene sheet is adsorbed on these open d-shell transition-metal surfaces, its characteristic electronic structure, with topological singularities at the K points in the two-dimensional Brillouin zone, is destroyed by the chemical bonding. Because graphene bonds only weakly to Cu which has no states at the Fermi energy at the K point for either spin, the electronic structure of graphene can be restored by dusting Ni or Co with one or a few monolayers of Cu while still preserving the ideal spin-injection property.

Nonlinear screening of charges induced in graphene by metal contacts

To understand the band bending caused by metal contacts, we study the potential and charge density induced in graphene in response to contact with a metal strip. We find that the screening is weak by comparison with a normal metal as a consequence of the ultrarelativistic nature of the electron spectrum near the Fermi energy. The induced potential decays with the distance from the metal contact as x−1/2 and x−1 for undoped and doped graphene, respectively, breaking its spatial homogeneity. In the contact region, the metal contact can give rise to the formation of a p-p′, n-n′, and p-n junction (or with additional gating or impurity doping, even a p-n-p′ junction) that contributes to the overall resistance of the graphene sample, destroying its electron-hole symmetry. Using the work functions of metal-covered graphene recently calculated by Khomyakov et al. [Phys. Rev. B 79, 195425 (2009)], we predict the boundary potential and junction type for different metal contacts.

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 ρ, spin-flip diffusion length l(sf), and Gilbert damping parameter α 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 ρ = 3.5 ± 0.15 μΩ cm, l(sf) = 5.5 ± 0.3 nm, and α = 0.0046 ± 0.0001 compared to experimental low-temperature values in the range 4.2-4.8 μΩ cm for ρ, 5.0-6.0 nm for l(sf), and 0.004-0.013 for α, indicating that the theoretical formalism captures the most important contributions to these parameters.

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, graphitelike BC 2 N, 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, an insulator, a semiconductor, and 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 with any desired resistance-area product.

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.

Gilbert damping in noncollinear ferromagnets

The precession and damping of a collinear magnetization displaced from its equilibrium are well described by the Landau-Lifshitz-Gilbert equation. The theoretical and experimental complexity of noncollinear magnetizations is such that it is not known how the damping is modified by the noncollinearity. We use first-principles scattering theory to investigate transverse domain walls (DWs) of the important ferromagnetic alloy Ni80Fe20 and show that the damping depends not only on the magnetization texture but also on the specific dynamic modes of Bloch and Néel DWs in ways that were not theoretically predicted. Even in the highly disordered Ni80Fe20 alloy, the damping is found to be remarkably nonlocal.

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.

Signatures of quantum chaos in the nodal points and streamlines in electron transport through billiards

Streamlines and the distributions of nodal points are used as signatures of chaos in coherent electron transport through three types of billiards: Sinai, Bunimovich, and rectangular. Numerical averaged distribution functions of the nearest distances between nodal points are presented. We find the same form for the Sinai and Bunimovich billiards and suggest that there is a universal form that can be used as a signature of quantum chaos for electron transport in open billiards. The universal distribution function is found to be insensitive to the way the averaging is performed (over the positions of the leads, over an energy interval with a few conductance fluctuations, or both). The integrable rectangu-lar billiard, on the other hand, displays a nonuniversal distribution with a central peak related to partial order of nodal points for the case of symmetric attachment of the leads. However, cases with asymmetric leads tend to the universal form. Also, it is shown how nodal points in the rectangular billiard can lead to “channeling of quantum flows,” while disorder in the nodal points in the Sinai billiard gives rise to unstable irregular behavior of the flow.

Quantum chaos among nodal points and streamlines at ballistic electron transport through open quantum dots

We trace signatures of quantum chaos in the distribution of nodal points and streamlines for coherent electron transport through different types of quantum dots (chaotic and regular). We have calculated normalized distribution functions for the nearest distances between nodal points and found that this distribution may be used as a signature of quantum chaos for electron transport in open systems. Different chaotic billiards show the same characteristic distribution function for nodal points. This signature of quantum chaos is well reproduced using well known approaches for chaotic wavefunctions. We have also investigated the quantum flows which display some remarkable features.