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 GOL-LUM, we present a range of demonstrator calculations encompassing charge, spin and thermal transport, corrections to density functional theory such as local density approximation +U (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 breakjunction experiments.New J. Phys. 16 (2014) 093029 J Ferrer et al that non-equilibrium transport codes are quite difficult to handle, in part because of their complex input data structures, which can create a steep learning curve, and also because they carry very heavy computational demands. As a consequence, we have devised the new code GOLLUM to be more user friendly, with simple and easy to understand input and output structures, and with no accuracy parameters to tune. We present now a short summary of the features and functionalities of the two programs to better appreciate their differences. SMEAGOL is a non-equilibrium Green's function (NEGF) program that computes the charge and spin transport properties of two-terminal junctions subject to a finite voltage bias. SMEAGOL cannot read a user-defined tight-binding Hamiltonian. Instead, it reads the meanfield Hamiltonian from the program SIESTA [27] and is tightly bound to the old versions of it. SMEAGOL can read from SIESTA Hamiltonians carrying non-collinear spin arrangements as well as the spin-orbit interaction. SIESTA and SMEAGOL have indeed been used successfully to simulate the magnetic anisotropies of atomic clusters [28][29][30] as well as the spin transport functionalities of several atomic chains and molecular junctions subjected to strong spin-orbit interaction [31,32]. However, SMEAGOL does not profit from other recent density functionals. Examples are the van der Waals family of functionals or those based on the local density approximation + U (LDA+U) approach.GOLLUM is a program that computes the charge, spin and electronic contribution to the thermal transport properties of multi-terminal junctions. In contrast to NEGF codes, GOLLUM is based on equilibrium transport theory, which means that it has a simpler structure, is faster, and consumes less memory. The program has been designed for user-friendliness and takes a considerable leap towards the realization of ab initio multi-scale simulations of conventional and more sophisticated transport functionalities.The simpler interface of GOLLUM allows it to read model tight-binding Hamiltonians. Fur...
We present a theory of electronic transport in graphene in the presence of randomly placed adsorbates. Our analysis predicts a marked asymmetry of the conductivity about the Dirac point, as well as a negative weak-localization magnetoresistivity. In the region of strong scattering, renormalization group corrections drive the system further towards insulating behavior. These results explain key features of recent experiments, and are validated by numerical transport computations.
We derive semiclassical quantization equations for graphene monolayer and bilayer systems where the excitations are confined by the applied inhomogeneous magnetic field. The importance of a semiclassical phase, a consequence of the spinor nature of the excitations, is pointed out. The semiclassical eigenenergies show good agreement with the results of quantum-mechanical calculations based on the Dirac equation of graphene and with numerical tight-binding calculations.
Spin orbit interaction can be strongly boosted when a heavy element is embedded into an inversion asymmetric crystal field. A simple structure to realize this concept in a 2D crystal contains three atomic layers, a middle one built up from heavy elements generating strong atomic spin-orbit interaction and two neighboring atomic layers with different electron negativity. BiTeI is a promising candidate for such a 2D crystal, since it contains heavy Bi layer between Te and I layers. Recently the bulk form of BiTeI attracted considerable attention due to its giant Rashba interaction, however, 2D form of this crystal was not yet created. In this work we report the first exfoliation of single layer BiTeI using a recently developed exfoliation technique on stripped gold. Our combined scanning probe studies and first principles calculations show that SL BiTeI flakes with sizes of 100 µm were achieved which are stable at ambient conditions. The giant Rashba splitting and spin-momentum locking of this new member of 2D crystals open the way towards novel spintronic applications and synthetic topological heterostructures.
Several lattices, such as the dice or the Lieb lattice, possess Dirac cones and a flat band crossing the Dirac point, whose effective model is the pseudospin-1 Dirac-Weyl equation. We investigate the fate of the flat band in the presence of disorder by focusing on the density of states (DOS) and dc conductivity. While the central hub site does not reveal the presence of the flat band, the sublattice resolved DOS on the noncentral sites exhibits a narrow peak with height ∼1/ √ g with g the dimensionless disorder variance. Although the group velocity is zero on the flat band, the dc conductivity diverges as ln(1/g) with decreasing disorder due to interband transitions around the band touching point between the propagating and the flat band. Generalizations to higher pseudospin are given.
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