Related papers: Ab-initio electron transport calculations of carbo…
We study electron transport through single-molecule junctions formed by an octanethiol molecule bonded with the thiol anchoring group to a gold electrode and the opposing methyl endgroup to a carbon tip. Using the scanning tunneling…
Using density functional theory the ground state structural, electronic, and magnetic properties of monatomic lithium and sodium chains with low average density are investigated. A metallic, zigzag ground state structure is predicted but,…
Quantum transport properties through some multilevel quantum dots sandwiched between two metallic contacts are investigated by the use of Green's function technique. Here we do parametric calculations, based on the tight-binding model, to…
This work studies heat transport of bond-disordered spin-1/2 chains. As an example, the XX case is analyzed, which corresponds to a model of noninteracting spinless fermions. Within the fermion representation, the single-particle…
We study the energy transport in a system of two half-infinite XXZ chains initially kept separated at different temperatures, and later connected and let free to evolve unitarily. By changing independently the parameters of the two halves,…
We present atomistic simulations of conductive bridging random access memory (CBRAM) cells from first-principles combining density-functional theory and the Non-equilibrium Green's Function formalism. Realistic device structures with an…
Transport in metals with strongly anisotropic single-particle spectrum is studied. Coherent band transport in all directions, described by the standard Boltzmann equation, is shown to withstand both elastic and inelastic scattering as long…
We study the electrical modulation of the transport properties of silicene constrictions with different geometrical structures by adopting the tight-binding model and non-equilibrium Green's function method. The band structure and…
The electronic properties of boron-nitride nanoribbons (BNNRs) doped with a line of carbon atoms are investigated by using density functional calculations. Three different configurations are possible: the carbon atoms may replace a line of…
On the basis of ab-initio simulations, the value of strength of interatomic bonds in one-, two- and three-dimensional carbon crystals is obtained. It is shown that decreasing in dimensionality of crystal gives rise to nearly linear increase…
We present an overview of the measured transport properties of the two dimensional electron fluids in high mobility semiconductor devices with low electron densities, and of some of the theories that have been proposed to account for them.…
I consider the effect of the finite width of the resonant level on its thermodynamics and tunneling transport properties in the single electron charging regime. The finite width of the levels results from their delocalization with formation…
We use parametrized linear combination of atomic orbitals calculations to determine the stability, optimum geometry and electronic properties of nanometer-sized capped graphitic cones, called ``nano-horns''. Different nano-horn morphologies…
We perform a numerical study of transport properties of a one-dimensional chain with couplings decaying as an inverse power $r^{-(1+\sigma)}$ of the intersite distance $r$ and open boundary conditions, interacting with two heat reservoirs.…
We calculate quantum transport for metal-graphene nanoribbon heterojunctions within the atomistic self-consistent Schr\"odinger/Poisson scheme. Attention is paid on both the chemical aspects of the interface bonding as well the…
We study theoretically quantum transport through laser-irradiated metallic atomic-sized contacts. The radiation field is treated classically, assuming its effect to be the generation of an ac voltage over the contact. We derive an…
We study the coherent dynamics of one- and two-electron transport in a linear array of tunnel-coupled quantum dots. We find that this system exhibits a rich variety of coherent phenomena, ranging from electron wavepacket propagation and…
First-principles electronic band structure investigations of five compounds of the CaO-Al2O3 family, 3CaO.Al2O3, 12CaO.7Al2O3, CaO.Al2O3, CaO.2Al2O3 and CaO.6Al2O3, as well as CaO and alpha-, theta- and kappa-Al2O3 are performed. We find…
A ring-shaped carbon allotrope was recently synthesized for the first time, reinvigorating theoretical interest in this class of molecules. The dual $\pi$ structure of these molecules allows for the possibility of novel electronic…
Electronic transport properties of monolayer graphene with extreme physical bending up to 90o angle are studied using ab Initio first-principle calculations. The importance of key structural parameters including step height, curvature…