DFT study of graphene antidot lattices: The roles of geometry relaxation and spin

Graphene sheets with regular perforations, dubbed as antidot lattices, have theoretically been predicted to have a number of interesting properties. Their recent experimental realization with lattice constants below 100 nanometers stresses the urgency of a thorough understanding of their electronic properties. In this work we perform calculations of the band structure for various hydrogen-passivated hole geometries using both spin-polarized density functional theory (DFT) and DFT based tight-binding (DFTB) and address the importance of relaxation of the structures using either method or a combination thereof. We find from DFT that all structures investigated have band gaps ranging from 0.2 eV to 1.5 eV. Band gap sizes and general trends are well captured by DFTB with band gaps agreeing within about 0.2 eV even for very small structures. A combination of the two methods is found to offer a good trade-off between computational cost and accuracy. Both methods predict non-degenerate midgap states for certain antidot hole symmetries. The inclusion of spin results in a spin-splitting of these states as well as magnetic moments obeying the Lieb theorem. The local spin texture of both magnetic and non-magnetic symmetries is addressed

Ab initio study of spin-dependent transport in carbon nanotubes with iron and vanadium adatoms

We present an ab initio study of spin dependent transport in armchair carbon nanotubes with transition metal adsorbates, iron or vanadium. We neglect the effect of tube curvature and model the nanotube by graphene with periodic boundary conditions. A density functional theory based nonequilibrium Green's function method is used to compute the electronic structure and zero-bias conductance. The presence of the adsorbate causes a strong scattering of electrons of one spin type only. The scattering is shown to be due to coupling of the two armchair band states to the metal 3d orbitals with matching symmetry causing Fano resonances appearing as dips in the transmission function. The spin type (majority/minority) being scattered depends on the adsorbate and is explained in terms of d-state filling. The results are qualitatively reproduced using a simple tight-binding model, which is then used to investigate the dependence of the transmission on the nanotube width. We find a decrease in the width of the transmission dip as the tube-size increases.Comment: 7 pages, 7 figure

Atomic carbon chains as spin-transmitters: an \textit{Ab initio} transport study

An atomic carbon chain joining two graphene flakes was recently realized in a ground-breaking experiment by Jin {\it et al.}, Phys. Rev. Lett. {\bf 102}, 205501 (2009). We present {\it ab initio} results for the electron transport properties of such chains and demonstrate complete spin-polarization of the transmission in large energy ranges. The effect is due to the spin-polarized zig-zag edge terminating each graphene flake causing a spin-splitting of the graphene $\pi_z$ bands, and the chain states. Transmission occurs when the graphene $\pi$-states resonate with similar states in the strongly hybridized edges and chain. This effect should in general hold for any $\pi$-conjugated molecules bridging the zig-zag edges of graphene electrodes. The polarization of the transmission can be controlled by chemically or mechanically modifying the molecule, or by applying an electrical gate

Density functional theory based screening of ternary alkali-transition metal borohydrides: A computational material design project

The dissociation of molecules, even the most simple hydrogen molecule, cannot be described accurately within density functional theory because none of the currently available functionals accounts for strong on-site correlation. This problem led to a discussion of properties that the local Kohn-Sham potential has to satisfy in order to correctly describe strongly correlated systems. We derive an analytic expression for the nontrivial form of the Kohn-Sham potential in between the two fragments for the dissociation of a single bond. We show that the numerical calculations for a one-dimensional two-electron model system indeed approach and reach this limit. It is shown that the functional form of the potential is universal, i.e., independent of the details of the two fragments.We acknowledge funding by the Spanish MEC (Grant No. FIS2007-65702-C02-01), “Grupos Consolidados UPV/EHU del Gobierno Vasco” (Grant No. IT-319-07), and the European Community through e-I3 ETSF project (Grant Agreement No. 211956).Peer reviewe

Pitfalls in assessing microvascular endothelial barrier function: impedance-based devices versus the classic macromolecular tracer assay

The most frequently used parameters to describe the barrier properties of endothelial cells (ECs) in vitro are (i) the macromolecular permeability, indicating the flux of a macromolecular tracer across the endothelium, and (ii) electrical impedance of ECs grown on gold-film electrodes reporting on the cell layer's tightness for ion flow. Due to the experimental differences between these approaches, inconsistent observations have been described. Here, we present the first direct comparison of these assays applied to one single cell type (human microvascular ECs) under the same experimental conditions. The impact of different pharmacological tools (histamine, forskolin, Y-27632, blebbistatin, TRAP) on endothelial barrier function was analyzed by Transwell (R) tracer assays and two commercial impedance devices (xCELLigence (R), ECIS (R)). The two impedance techniques provided very similar results for all compounds, whereas macromolecular permeability readings were found to be partly inconsistent with impedance. Possible reasons for these discrepancies are discussed. We conclude that the complementary combination of both approaches is highly recommended to overcome the restrictions of each assay. Since the nature of the growth support may contribute to the observed differences, structure-function relationships should be based on cells that are consistently grown on either permeable or impermeable growth supports in all experiments