Browsing by Author "SANVITO, STEFANO"
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Electronic transport calculations for the conductance of Pt-1,4-phenylene diisocyanide-Pt molecular junctions.
SANVITO, STEFANO; RUNGGER, IVAN (2010)The low-bias transport properties of a single 1,4-phenylene diisocyanide (PDI) molecule connected to two platinum (Pt) electrodes are investigated using a self-consistent ab initio approach that combines the non-equilibrium ... -
Electronic transport through EuO spin-filter tunnel junctions
SANVITO, STEFANO; RUNGGER, IVAN (2012)Epitaxial spin-filter tunnel junctions based on the ferromagnetic semiconductor europium monoxide (EuO) are investigated by means of density functional theory. In particular, we focus on the spin transport properties of ... -
Erratum: From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport (Physical Review B - Condensed Matter and Materials Physics (2011) 84 (205436))
SANVITO, STEFANO (2012)Recently, we have discovered an error in the atomic configuration of the top gold (001) terminal. Namely, the sequential ordering of six gold atoms in the input file was interchanged through a shear accident, and, ... -
Evidence for pressure-induced node-pair annihilation in C d3 A s2
SANVITO, STEFANO (2017) -
Evolution of Weyl orbit and quantum Hall effect in Dirac semimetal Cd<inf>3</inf>As<inf>2</inf>
SANVITO, STEFANO (2017) -
Exceptionally strong magnetism in the 4d perovskites RTcO3 (R = Ca, Sr, Ba)
SANVITO, STEFANO; ARCHER, THOMAS DAVID (2011)The evolution of the magnetic ordering temperature of the 4d3 perovskites RTcO3 (R=Ca, Sr, Ba) and its relation with its electronic and structural properties has been studied by means of hybrid density functional theory ... -
Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods
SANVITO, STEFANO; ARCHER, THOMAS DAVID (2011)The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian Monte Carlo. The ... -
Exploring the cation dynamics in lead-bromide hybrid perovskites
SANVITO, STEFANO (2016)Density functional theory including a many-body treatment of dispersive forces is used to describe the interplay between structure and electronic properties of two prototypical Br-based hybrid perovskites, namely, CH ... -
Exploring the limits of the self consistent Born approximation for inelastic electronic transport
SANVITO, STEFANO (2009)The non equilibrium Green function formalism is today the st andard computational method for describing elastic transport in molecular devices. This ca n be extended to include inelastic scattering by the so called ... -
Finite-bias electronic transport of molecules in a water solution
SANVITO, STEFANO; RUNGGER, IVAN; CHEN, XIHUA (2010)The effects of water wetting conditions on the transport properties of molecular nanojunctions are investigated theoretically by using a combination of empirical-potential molecular-dynamics and first-principles electr ... -
First principles study of the struc-
SANVITO, STEFANO (2014) -
First-principles investigation on the electronic efficiency and binding energy of the contacts formed by graphene and poly-aromatic hydrocarbon anchoring groups
SANVITO, STEFANO (2015)The electronic e ffi ciency and binding energy of contacts formed between graphene electrodes and poly-aromatic hydrocarbon (PAH) anchoring groups have been investigated by the non-equilibrium Green’s function formalism ... -
First-Principles Prediction of Metal-Free Magnetism and Intrinsic Half-Metallicity in Graphitic Carbon Nitride
SANVITO, STEFANO (2012)Transition metal-free magnetism and half-metallicity recently has been the subject of intense research activity due to its potential in spintronics application. Here we, for the first time, demonstrate via density functional ... -
First-Principles Prediction of Spin-Polarized Multiple Dirac Rings in Manganese Fluoride
SANVITO, STEFANO (2017) -
First-principles spin-transfer torque in CuMnAs|GaP|CuMnAs junctions
SANVITO, STEFANO (2017) -
First-principles study of high-conductance DNA sequencing with carbon nanotube electrodes
SANVITO, STEFANO; RUNGGER, IVAN (2012)Rapid and cost-effective DNA sequencing at the single nucleotide level might be achieved by measuring a transverse electronic current as single-stranded DNA is pulled through a nanometer-sized pore. In order to enhance ... -
From fused aromatics to graphene-like nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport
SANVITO, STEFANO (2011)A class of molecular ribbons, with almost-ideal charge transmission, that is weakly dependent on the anchoring structure or electrode crystalline orientation and easy to synthesize has been identified. Charge transport ... -
A further look at waveguide lasers
SANVITO, STEFANO (IEEE, 1998)A new approach to the dynamical evolution of a waveguide laser is presented which goes beyond the usual Maxwell-Bloch (MB) equations in that it takes fully into account the phase of the matter quantum field that describes ... -
Gate controlled spin pumping at a quantum spin Hall edge
SANVITO, STEFANO; NARAYAN, AWADHESH (2013)We propose a four-terminal device designed to manipulate by all electrical means the spin of a magnetic adatom positioned at the edge of a quantum spin Hall insulator. We show that an electrical gate, able to tune the ...