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Register a new userGOLLUM: a next-generation simulation tool for electron, thermal and spin transport
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We have developed an efficient simulation tool GOLLUM for the computation of electrical, spin and thermal transport characteristics of complex nanostructures. The new multi-scale, multi-terminal tool addresses a number of new challenges and functionalities that have emerged in nanoscale-scale transport over the past few years. To illustrate the flexibility and functionality of GOLLUM, we present a range of demonstrator calculations encompassing charge, spin and thermal transport, corrections to density functional theory such as LDA+U and spectral adjustments, transport in the presence of non-collinear magnetism, the quantum-Hall effect, Kondo and Coulomb blockade effects, finite-voltage transport, multi-terminal transport, quantum pumps, superconducting nanostructures, environmental effects and pulling curves and conductance histograms for mechanically-controlled-break-junction experiments.
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The angular dependence of the thermal transport in insulating or conducting ferromagnets is derived on the basis of the Onsager reciprocity relations applied to a magnetic system. It is shown that the angular dependence of the temperature gradient takes the same form as that of the anisotropic magnetoresistance, including anomalous and planar Hall contributions. The measured thermocouple generated between the extremities of the non-magnetic electrode in thermal contact to the ferromagnet follows this same angular dependence. The sign and amplitude of the magneto-voltaic signal is controlled by the difference of the Seebeck coefficients of the thermocouple.
We present novel methods implemented within the non-equilibrium Green function code (NEGF) transiesta based on density functional theory (DFT). Our flexible, next-generation DFT-NEGF code handles devices with one or multiple electrodes ($N_ege1$) with individual chemical potentials and electronic temperatures. We describe its novel methods for electrostatic gating, contour opti- mizations, and assertion of charge conservation, as well as the newly implemented algorithms for optimized and scalable matrix inversion, performance-critical pivoting, and hybrid parallellization. Additionally, a generic NEGF post-processing code (tbtrans/phtrans) for electron and phonon transport is presented with several novelties such as Hamiltonian interpolations, $N_ege1$ electrode capability, bond-currents, generalized interface for user-defined tight-binding transport, transmission projection using eigenstates of a projected Hamiltonian, and fast inversion algorithms for large-scale simulations easily exceeding $10^6$ atoms on workstation computers. The new features of both codes are demonstrated and bench-marked for relevant test systems.
Nonlinear charge transport in strongly coupled semiconductor superlattices is described by Wigner-Poisson kinetic equations involving one or two minibands. Electron-electron collisions are treated within the Hartree approximation whereas other inelastic collisions are described by a modified BGK (Bhatnaghar-Gross-Krook) model. The hyperbolic limit is such that the collision frequencies are of the same order as the Bloch frequencies due to the electric field and the corresponding terms in the kinetic equation are dominant. In this limit, spatially nonlocal drift-diffusion balance equations for the miniband populations and the electric field are derived by means of the Chapman-Enskog perturbation technique. For a lateral superlattice with spin-orbit interaction, electrons with spin up or down have different energies and their corresponding drift-diffusion equations can be used to calculate spin-polarized currents and electron spin polarization. Numerical solutions show stable self-sustained oscillations of the current and the spin polarization through a voltage biased lateral superlattice thereby providing an example of superlattice spin oscillator.
We present a theoretical study of spin-dependent transport through a ferromagnetic domain wall. With an increase of the number of components of the exchange coupling, we have observed that the variance of the conductance becomes half. As the strength of the domain wall magnetization is increased, negative magnetoresistance is also observed.
In this article we extend the currently established diffusion theory of spin-dependent electrical conduction by including spin-dependent thermoelectricity and thermal transport. Using this theory, we propose new experiments aimed at demonstrating novel effects such as the spin-Peltier effect, the reciprocal of the recently demonstrated thermally driven spin injection, as well as the magnetic heat valve. We use finite-element methods to model specific devices in literature to demonstrate our theory. Spin-orbit effects such as anomalous-Hall, -Nernst, anisotropic magnetoresistance and spin-Hall are also included in this model.
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