Browsing by Author "SANVITO, STEFANO"
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Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to single-walled carbon nanotubes
SANVITO, STEFANO (2012)The understanding of how the spin moment of a magnetic molecule transfers to a carbon nanotube, when the molecule is attached to it, is crucial for designing novel supramolecular spin devices. Here we explore such an issue ... -
Effects of the molecule-electrode interface on the low-bias conductance of Cu-H<inf>2</inf>-Cu single-molecule junctions
SANVITO, STEFANO (2016)The atomic structure and electronic transport properties of a single hydrogen molecule connected to both symmetric and asymmetric Cu electrodes are investigated by using the non-equilibrium Green’s function ... -
Efficient conducting channels formed by the ð-ð stacking in single [2,2]paracyclophane molecules
SANVITO, STEFANO (2012)The electronic transportproperties of single [2,2]paracyclophane molecules directly connected to gold and platinumelectrodes have been investigated both theoretically and experimentally by using first-principles quantum ... -
Efficient spin injection and giant magnetoresistance in Fe/MoS2/Fe junctions
SANVITO, STEFANO; NARAYAN, AWADHESH; RUNGGER, IVAN (2014)We demonstrate giant magnetoresistance in Fe/MoS2/Fe junctions by means of ab initio transport calculations. We show that junctions incorporating either a monolayer or a bilayer of MoS2 are metallic and that Fe acts as an ... -
Electric field response of strongly correlated one-dimensional metals: a Bethe-Ansatz density functional theory study
SANVITO, STEFANO (2010)We present a theoretical study on the response properties to an external electric field of strongly correlated one-dimensional metals. Our investigation is based on the recently developed Bethe ansatz local-density app ... -
Electrical control of spin dynamics in finite one-dimensional systems
SANVITO, STEFANO (2011)We investigate the possibility of the electrical control of spin transfer in monoatomic chains incorporating spin impurities. Our theoretical framework is the mixed quantum-classical (Ehrenfest) description of the ... -
Electron transport across electrically switchable magnetic molecules
SANVITO, STEFANO (2009)We investigate the electron-transport properties of a model magnetic molecule formed by two magnetic centers whose exchange coupling can be altered with a longitudinal electric field. In general, we find a negative differential ... -
Electronic properties of bulk and thin film SrRuO3: a search for the metal-insulator transition.
SANVITO, STEFANO; CAFFREY, NUALA; CAFFREY, NUALA (2008)We calculate the properties of the 4d ferromagnet SrRuO3 in bulk and thin film form with the aim of understanding the experimentally observed metal-to-insulator transition at reduced thickness. Although the spatial extent ... -
Electronic Transport as a Driver for Self-Interaction-Corrected Methods
SANVITO, STEFANO (Elsevier, 2015) -
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 ...