Browsing by Author "SANVITO, STEFANO"
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Currentinduced energy barrier suppression for electromigration from first principles
SANVITO, STEFANO; RUNGGER, IVAN (2011)We present an efficient method for evaluating currentinduced forces in nanoscale junctions, which naturally integrates into the nonequilibrium Green's function formalism implemented within density functional theory. This ... 
Dynamical exchange interaction from timedependent spin density functional theory
SANVITO, STEFANO (2013)We report on ab initio timedependent spindynamics simulations for a twocenter magnetic molecular complex within the framework of the timedependent noncollinear spindensity functional theory. In particular, we discuss ... 
Effects induced by single and multiple dopants on the transport properties in zigzagedged graphene nanoribbons
RUNGGER, IVAN; SANVITO, STEFANO (2009)The effects of boron and nitrogen doping on the transport properties of zigzagedged graphene nanoribbons ZGNRs with antiferromagnetically coupled edge states are investigated by firstprinciples electronic structure combined ... 
Effects of structural relaxation on calculations of the interface and transport properties of Fe/MgO(001) tunnel junctions
RUNGGER, IVAN; 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 and magnetic properties of the interface between metalquinoline molecules and cobalt
SANVITO, STEFANO (2014)It was recently established that spin injection from a ferromagnetic metal into an organic semiconductor depends largely on the formation of hybrid interface states. Here we investigate whether the magnetic properties of ... 
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 ...