15 research outputs found
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
Substrate-induced bandgap in graphene on hexagonal boron nitride
We determine the electronic structure of a graphene sheet on top of a
lattice-matched hexagonal boron nitride (h-BN) substrate using ab initio
density functional calculations. The most stable configuration has one carbon
atom on top of a boron atom, the other centered above a BN ring. The resulting
inequivalence of the two carbon sites leads to the opening of a gap of 53 meV
at the Dirac points of graphene and to finite masses for the Dirac fermions.
Alternative orientations of the graphene sheet on the BN substrate generate
similar band gaps and masses. The band gap induced by the BN surface can
greatly improve room temperature pinch-off characteristics of graphene-based
field effect transistors.Comment: 5 pages, 4 figures, Phys. Rev. B, in pres
Stability of conductance oscillations in monatomic sodium wires
We study the stability of conductance oscillations in monatomic sodium wires
with respect to structural variations. The geometry, the electronic structure
and the electronic potential of sodium wires suspended between two sodium
electrodes are obtained from self-consistent density functional theory
calculations. The conductance is calculated within the framework of the
Landauer-B\"utttiker formalism, using the mode-matching technique as formulated
recently in a real-space finite-difference scheme [Phys. Rev. B \textbf{70},
195402 (2004)]. We find a regular even-odd conductance oscillation as a
function of the wire length, where wires comprising an odd number of atoms have
a conductance close to the quantum unit , and even-numbered
wires have a lower conductance. The conductance of odd-numbered wires is stable
with respect to geometry changes in the wire or in the contacts between the
wire and the electrodes; the conductance of even-numbered wires is more
sensitive. Geometry changes affect the spacing and widths of the wire
resonances. In the case of odd-numbered wires the transmission is on-resonance,
and hardly affected by the resonance shapes, whereas for even-numbered wires
the transmission is off-resonance and sensitive to the resonance shapes.
Predicting the amplitude of the conductance oscillation requires a
first-principles calculation based upon a realistic structure of the wire and
the leads. A simple tight-binding model is introduced to clarify these results.Comment: 16 pages, 20 figure
Real space finite difference method for conductance calculations
We present a general method for calculating coherent electronic transport in
quantum wires and tunnel junctions. It is based upon a real space high order
finite difference representation of the single particle Hamiltonian and wave
functions. Landauer's formula is used to express the conductance as a
scattering problem. Dividing space into a scattering region and left and right
ideal electrode regions, this problem is solved by wave function matching (WFM)
in the boundary zones connecting these regions. The method is tested on a model
tunnel junction and applied to sodium atomic wires. In particular, we show that
using a high order finite difference approximation of the kinetic energy
operator leads to a high accuracy at moderate computational costs.Comment: 13 pages, 10 figure
QuantumATK: An integrated platform of electronic and atomic-scale modelling tools
QuantumATK is an integrated set of atomic-scale modelling tools developed
since 2003 by professional software engineers in collaboration with academic
researchers. While different aspects and individual modules of the platform
have been previously presented, the purpose of this paper is to give a general
overview of the platform. The QuantumATK simulation engines enable
electronic-structure calculations using density functional theory or
tight-binding model Hamiltonians, and also offers bonded or reactive empirical
force fields in many different parametrizations. Density functional theory is
implemented using either a plane-wave basis or expansion of electronic states
in a linear combination of atomic orbitals. The platform includes a long list
of advanced modules, including Green's-function methods for electron transport
simulations and surface calculations, first-principles electron-phonon and
electron-photon couplings, simulation of atomic-scale heat transport, ion
dynamics, spintronics, optical properties of materials, static polarization,
and more. Seamless integration of the different simulation engines into a
common platform allows for easy combination of different simulation methods
into complex workflows. Besides giving a general overview and presenting a
number of implementation details not previously published, we also present four
different application examples. These are calculations of the phonon-limited
mobility of Cu, Ag and Au, electron transport in a gated 2D device, multi-model
simulation of lithium ion drift through a battery cathode in an external
electric field, and electronic-structure calculations of the
composition-dependent band gap of SiGe alloys.Comment: Submitted to Journal of Physics: Condensed Matte
First-principles Green's-function method for surface calculations
We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the system is described as a truly semi-infinite solid with a surface region coupled to an electron reservoir, thereby overcoming several fundamental drawbacks of the traditional slab approach. The versatility of the method is demonstrated with several applications to surface physics and chemistry problems that are inherently difficult to address properly with the slab method, including metal work function calculations, band alignment in thin-film semiconductor heterostructures, surface states in metals and topological insulators, and surfaces in external electrical fields. Results obtained with the surface Green's-function method are compared to experimental measurements and slab calculations to demonstrate the accuracy of the approach.Peer reviewe