Removing all periodic boundary conditions: Efficient non-equilibrium Green function calculations
arXiv:1905.11113 · doi:10.1103/PhysRevB.100.195417
Abstract
We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic super-cells. This effectively removes spurious periodic images and interference effects. Our method is based on already established methods readily available in the non-equilibrium Green function formalism and allows for non-equilibrium transport. We present examples of a N defect in graphene, finite voltage bias transport in a point-contact to graphene, and a graphene-nanoribbon junction. This method is less costly, in terms of CPU-hours, than the super-cell approximation.
arXiv comment8 pages, 7 figures
References in corpus (25)
- The SIESTA method for ab initio order-N materials simulation
- Efficient index handling of multidimensional periodic boundary conditions
- Density functional method for nonequilibrium electron transport
- QuantumATK: An integrated platform of electronic and atomic-scale modelling tools
- Electron transport through a metal-molecule-metal junction
- Inelastic transport theory from first-principles: methodology and applications for nanoscale devices
- Improvements on non-equilibrium and transport Green function techniques: the next-generation transiesta
- First-principles Green's-function method for surface calculations: a pseudopotential localized basis set approach
- Electronic properties of graphene: a perspective from scanning tunneling microscopy and magneto-transport
- Efficient implementation of the nonequilibrium Green function method for electronic transport calculations
- Lithographic mechanical break junctions for single-molecule measurements in vacuum: possibilities and limitations
- Electronic Structures of N-doped Graphene with Native Point Defects
- Long-range interactions between substitutional nitrogen dopants in graphene: electronic properties calculations
- Imaging Cyclotron Orbits of Electrons in Graphene
- Interference and k-point sampling in the supercell approach to phase-coherent transport
- Manipulating the voltage drop in graphene nanojunctions using a gate potential
- Transport Through Self-Assembled Monolayer Molecular Junctions: Role of In-Plane Dephasing
- Simulation of inelastic electron tunneling spectroscopy of single molecules with functionalized tips
- Theoretical analysis of a dual-probe scanning tunneling microscope setup on graphene
- Proximity-induced artefacts in magnetic imaging with nitrogen-vacancy ensembles in diamond
- Understanding and engineering phonon-mediated tunneling into graphene on metal surfaces
- Multi-scale approach to first-principles electron transport beyond 100 nm
- Phonon excitation and instabilities in biased graphene nanoconstrictions
- Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures
- Current-induced atomic forces in gated graphene nanoconstrictions
Cited by in corpus (10)
- SIESTA: recent developments and applications
- Electrostatic Superlattices on Scaled Graphene Lattices
- Electric-field control of a single-atom polar bond
- Probing Water-Electrified Electrode interfaces: Insights from Au and Pd
- Efficient and accurate defect level modelling in monolayer MoS via GW+DFT with open boundary conditions
- Surface states and related quantum interference in \textit{ab initio} electron transport
- First Principles Study of Electronic Structure and Transport in Graphene Grain Boundaries
- Manipulation of magnetization and spin transport in hydrogenated graphene with THz pulses
- Introducing Open boundary conditions in modeling nonperiodic materials and interfaces: the impact of the periodic assumption
- Zandpack: A General Tool for Time-dependent Transport Simulation of Nanoelectronics