Related papers: A first-principles approach to electrical transpor…
A method for the calculation of the conductance of nanoscale electrical junctions is extended to ab-initio electronic structure methods and applied to realistic models of metallic wires and break-junctions of sodium and gold. The method is…
As the characteristic lengths of advanced electronic devices are approaching the atomic scale, ab initio simulation method, with fully consideration of quantum mechanical effects, becomes essential to study the quantum transport phenomenon…
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…
We present a first-principles study of a coherent relationship between the optimized geometry and conductance of a three-aluminum-atom wire during its elongation process. Our simulation employs the most definite model including…
We examine electron transport through a single-molecule magnet Mn12 bridged between Au electrodes using the first-principles method. We find crucial features which were inaccessible in model Hamiltonian studies: spin filtering and a strong…
Study on the electronic transport of a large scale two dimensional system by the transfer matrix method (TMM) based on the Sch\"{o}rdinger equation suffers from the numerical instability. To address this problem, we propose a renormalized…
We investigate localization effects in zigzag graphene nanoribbons with quasiperiodic Fibonacci-type edge extensions, accounting for electron-electron interactions. We employ a tight-binding model that includes first- and…
We present a generalized approach for computing electron conductance and I-V characteristics in multiterminal junctions from first-principles. Within the framework of Keldysh theory, electron transmission is evaluated employing an O(N)…
A novel atomistic-continuum method (ACM) based on finite element method (FEM) is proposed to numerically simulate the nano-scaled Poisson's ratio and Young's modulus effect of Lithium (Li) body-centered cubic (BCC) structure. The potential…
We analyze the transport properties in approximants of quasicrystals alpha-AlMnSi, 1/1-AlCuFe and for the complex metallic phase lambda-AlMn. These phases presents strong analogies in their local atomic structures and are related to…
We have investigated the effects of the interfacial bond arrangement on the electronic transport features of metal-nanotube-metal systems. The transport properties of finite, defect-free armchair and zigzag single-walled carbon nanotubes…
We have performed parameter-free calculations of electron transport across a carbon molecular junction consisting of a C$_{60}$ molecule sandwiched between two semi-infinite metallic carbon nanotubes. It is shown that the Landauer…
We adapt existing phonon heat transport methods to compute the phononic thermal conductance of metallic atomic contacts during a stretching process. Nonequilibrium molecular dynamics (NEMD) simulations are used to generate atomic…
We consider the scattering matrix approach to quantum electron transport in meso- and nano-conductors. This approach is an alternative to the more conventional kinetic equation and Green's function approaches, and often is more efficient…
For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here we report theoretical analysis of electronic structures of all III-V zinc-blende semiconductor…
The transport of fermions through nanocircuits plays a major role in mesoscopic physics. Exploring the analogy with classical wave scattering, basic notions of nanoscale transport can be explained in a simple way, even at the level of…
Atomically precise graphene nanoribbons (GNRs) have emerged as promising candidates for nanoelectronic applications due to their widely tunable energy band gaps resulting from lateral quantum confinement and edge effects. Here we report on…
The electrical conductance of atomic metal contacts represents a powerful tool to detect nanomagnetism. Conductance reflects magnetism through anomalies at zero bias -- generally with Fano lineshapes -- due to the Kondo screening of the…
We report an easy and broadly applicable method for the controlled self-assembly of atomically precise Au32(nBu3P)12Cl8 nanoclusters into micro-crystals. This enables the determination of emergent optoelectronic properties resulting from…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…