544 citations · 1.4k across the 26 of their papers we have counts for
26 papers
Quantum Limits of Electronic Transport in Nanostructured Macroscopic Conductors
Agnieszka E. Lekawa-Raus, John S. Bulmer, Teresa Kulka +7
Macroscopic assemblies of one- and two-dimensional materials promise to translate nanoscale electronic properties into device-scale performance, yet the microscopic principles gove…
Quantum transport in nitrogen-doped nanoporous graphenes
Gaetano Calogero, Isaac Alcón, Alan E. Anaya Morales +6
Bottom-up on-surface synthesized nanoporous graphenes (NPGs), realized as 2D arrays of laterally covalently bonded -conjugated graphene nanoribbons (GNRs), are a family of carbo…
Quantum Transport with Spin Orbit Coupling: New Developments in TranSIESTA
Nils Wittemeier, Nick Papior, Mads Brandbyge +2
We present the implementation of spinor quantum transport within the non-equilibrium Green's function (NEGF) code TranSIESTA based on Density Functional Theory (DFT). First-princip…
Robust quantum engineering of current flow in carbon nanostructures at room temperature
Gaetano Calogero, Isaac Alcón, Onurcan Kaya +4
Bottom-up on-surface synthesis enables the fabrication of carbon nanostructures with atomic precision. Good examples are graphene nanoribbons (GNRs), 1D conjugated polymers, and na…
Strong current in carbon nanoconductors: Mechanical and magnetic stability
Susanne Leitherer, Nick R. Papior, Mads Brandbyge
Carbon nanoconductors are known to have extraordinary mechanical strength and interesting magnetic properties. Moreover, nanoconductors based on one- or two-dimensional carbon allo…
Mach--Zehnder-like interferometry with graphene nanoribbon networks
Sofia Sanz, Nick Papior, Géza Giedke +3
We study theoretically electron interference in a Mach--Zehnder-like geometry formed by four zigzag graphene nanoribbons (ZGNRs) arranged in parallel pairs, one on top of the other…
Simple approach to current-induced effects -- bond weakening in metal chains
Nick Papior, Susanne Leitherer, Mads Brandbyge
We present a simple, first principles scheme for calculating mechanical properties of nonequilibrium bulk systems assuming an ideal ballistic distribution function for the electron…
Spin-polarizing electron beam splitter from crossed graphene nanoribbons
Sofia Sanz, Nick Papior, Géza Giedke +3
Junctions composed of two crossed graphene nanoribbons (GNRs) have been theoretically proposed as electron beam splitters where incoming electron waves in one GNR can be split cohe…
Surface states and related quantum interference in \textit{ab initio} electron transport
Dongzhe Li, Jonas L. Bertelsen, Nick Papior +2
Shockley surface states (SS) have attracted much attention due to their role in various physical phenomena occurring at surfaces. It is also clear from experiments that they can pl…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
SIESTA: recent developments and applications
Alberto García, Nick Papior, Arsalan Akhtar +33
A review of the present status, recent enhancements, and applicability of the SIESTA program is presented. Since its debut in the mid-nineties, SIESTA's flexibility, efficiency and…
Ab initio current-induced molecular dynamics
Jing-Tao Lu, Susanne Leitherer, Nick R. Papior +1
We extend the ab initio molecular dynamics (AIMD) method based on density functional theory to the nonequilibrium situation where an electronic current is present in the electronic…
Quantum interference engineering of nanoporous graphene for carbon nanocircuitry
Gaetano Calogero, Isaac Alcón, Nick Papior +2
Bottom-up prepared carbon nanostructures appear as promising platforms for future carbon-based nanoelectronics, due to their atomically precise and versatile structure. An importan…
Current-induced atomic forces in gated graphene nanoconstrictions
Susanne Leitherer, Nick Papior, Mads Brandbyge
Electronic current densities can reach extreme values in highly conducting nanostructures where constrictions limit current. For bias voltages on the 1 volt scale, the highly non-e…
Removing all periodic boundary conditions: Efficient non-equilibrium Green function calculations
Nick Papior, Gaetano Calogero, Susanne Leitherer +1
We describe a method and its implementation for calculating electronic structure and electron transport without approximating the structure using periodic super-cells. This effecti…
Multi-scale approach to first-principles electron transport beyond 100 nm
Gaetano Calogero, Nick R. Papior, Mohammad Koleini +2
Multi-scale computational approaches are important for studies of novel, low-dimensional electronic devices since they are able to capture the different length-scales involved in t…
Full-scale Simulation of Electron Transport in Nanoporous Graphene: Probing the Talbot Effect
Gaetano Calogero, Nick R. Papior, Bernhard Kretz +3
Designing platforms to control phase-coherence and interference of electron waves is a cornerstone for future quantum electronics, computing or sensing. Nanoporous graphene (NPG) c…
Large-scale tight-binding simulations of quantum transport in ballistic graphene
Gaetano Calogero, Nick R. Papior, Peter Bøggild +1
Graphene has proven to host outstanding mesoscopic effects involving massless Dirac quasiparticles travelling ballistically resulting in the current flow exhibiting light-like beha…
Simple and efficient LCAO basis sets for the diffuse states in carbon nanostructures
Nick R. Papior, Gaetano Calogero, Mads Brandbyge
We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory (DFT) calculations using a minimal LCAO (linear combi…
A Two-dimensional Dirac fermion microscope
Peter Bøggild, Jose M. Caridad, Christoph Stampfer +3
The electron microscope has been a powerful, highly versatile workhorse in the fields of material and surface science, micro and nanotechnology, biology and geology, for nearly 80…
A tunable electronic beam splitter realized with crossed graphene nanoribbons
Pedro Brandimarte, Mads Engelund, Nick Papior +3
Graphene nanoribbons (GNRs) are promising components in future nanoelectronics due to the large mobility of graphene electrons and their tunable electronic band gap in combination…
Search for a Metallic Dangling-Bond Wire on -doped H-passivated Semiconductor Surfaces
Mads Engelund, Nick Papior, Pedro Brandimarte +3
We have theoretically investigated the electronic properties of neutral and -doped dangling bond (DB) quasi-one-dimensional structures (lines) in the Si(001):H and Ge(001):H sub…
Field effect in stacked van der Waals heterostructures: Stacking sequence matters
Daniele Stradi, Nick R. Papior, Mads Brandbyge
Stacked van der Waals (vdW) heterostructures where semi-conducting two-dimensional (2D) materials are contacted by overlayed graphene electrodes enable atomically-thin, flexible el…
Improvements on non-equilibrium and transport Green function techniques: the next-generation transiesta
Nick Papior, Nicolás Lorente, Thomas Frederiksen +2
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-NE…