Browsing by Author "SANVITO, STEFANO"
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Effects of structural relaxation on calculations of the interface and transport properties of Fe/MgO(001) tunnel junctions
SANVITO, STEFANO (2009)The relaxation of the interface structure of Fe/MgO 100 magnetic tunnel junctions predicted by density functional theory depends significantly on the choice of exchange and correlation functional. Bader analysis reveals ... 
Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to singlewalled 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 ... 
Efficient conducting channels formed by the ?? 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 firstprinciples quantum ... 
Electric ?eld response of strongly correlated onedimensional metals: a BetheAnsatz density functional theory study
SANVITO, STEFANO (2010)We present a theoretical study on the response properties to an external electric field of strongly correlated onedimensional metals. Our investigation is based on the recently developed Bethe ansatz localdensity app ... 
Electric Field Control of Valence Tautomeric Interconversion in Cobalt Dioxolene
SANVITO, STEFANO (2011)We demonstrate that the critical temperature for valence tautomeric interconversion in cobalt dioxolene complexes can be significantly changed when a static electric field is applied to the molecule. This is achieved by ... 
Electrical control of spin dynamics in finite onedimensional 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 quantumclassical (Ehrenfest) description of the ... 
Electron doping and magnetic moment formation in Nand Cdoped MgO
SANVITO, STEFANO (2009)The formation of the magnetic moment in C and Ndoped MgO is the result of a delicate interplay between Hund?s coupling, hybridization, and Jahn?Teller distortion. The balance depends on a number of environmental variables ... 
Electron transport across electrically switchable magnetic molecules
SANVITO, STEFANO (2009)We investigate the electrontransport 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 metalinsulator transition.
SANVITO, STEFANO; 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 metaltoinsulator transition at reduced thickness. Although the spatial extent ... 
Electronic transport calculations for the conductance of Pt1,4phenylene diisocyanidePt molecular junctions.
RUNGGER, IVAN; SANVITO, STEFANO (Institute of Physics, 2010)The lowbias transport properties of a single 1,4phenylene diisocyanide (PDI) molecule connected to two platinum (Pt) electrodes are investigated using a selfconsistent ab initio approach that combines the nonequilibrium ... 
Electronic transport through EuO spinfilter tunnel junctions
SANVITO, STEFANO; RUNGGER, IVAN (2012)Epitaxial spinfilter 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 graphenelike 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, ... 
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 firstprinciples methods coupled with Heisenberg Hamiltonian Monte Carlo. The ... 
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 ... 
Finitebias electronic transport of molecules in a water solution
CHEN, XIHUA; RUNGGER, IVAN; SANVITO, STEFANO (American Physical Society, 2010)The effects of water wetting conditions on the transport properties of molecular nanojunctions are investigated theoretically by using a combination of empiricalpotential moleculardynamics and firstprinciples electr ... 
FirstPrinciples Prediction of MetalFree Magnetism and Intrinsic HalfMetallicity in Graphitic Carbon Nitride
SANVITO, STEFANO (2012)Transition metalfree magnetism and halfmetallicity 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 ... 
Firstprinciples study of highconductance DNA sequencing with carbon nanotube electrodes
SANVITO, STEFANO; RUNGGER, IVAN (2012)Rapid and costeffective DNA sequencing at the single nucleotide level might be achieved by measuring a transverse electronic current as singlestranded DNA is pulled through a nanometersized pore. In order to enhance ... 
From fused aromatics to graphenelike nanoribbons: The effects of multiple terminal groups, length and symmetric pathways on charge transport
SANVITO, STEFANO (2011)A class of molecular ribbons, with almostideal 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 MaxwellBloch (MB) equations in that it takes fully into account the phase of the matter quantum field that describes ...