Browsing by Author "RUNGGER, IVAN"
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Ab initio calculation of the biasdependent transport properties of Mn12 molecules
SANVITO, STEFANO; RUNGGER, IVAN (2009)The bias-dependent transport properties of a device constructed by sandwiching a Mn 12 single molecule magnet between gold electrodes are investigated within an ab initio framework combining the nonequilibrium Green?s ... -
Ab initio study of electron transport in dry poly(G)-poly(C) A-DNA strands
SANVITO, STEFANO; RUNGGER, IVAN; PEMMARAJU, SRI; CHEN, XIHUA (2010)The bias-dependent transport properties of short poly (G)-poly(C) A-DNA strands attached to Au electrodes are investigated with first-principles electronic-transport methods. By using the nonequilibrium Green's function ... -
Ab initio study on the magnetostructural properties of MnAs
SANVITO, STEFANO; RUNGGER, IVAN (2006)The magnetic and structural properties of MnAs are studied with ab initio methods and by mapping total energies onto a Heisenberg model. The stability of the different phases is found to depend mainly on the volume and ... -
Ab initio theory for current-induced molecular switching: Melamine on Cu(001)
RUNGGER, IVAN; SANVITO, STEFANO (2013)Melamine on Cu(001) is mechanically unstable under the current of a scanning tunneling microscope tip and can switch among configurations. However, these are not equally accessible, and the switching critical current depends ... -
Algorithm for the construction of self-energies for electronic transport calculations based on singularity elimination and singular value decomposition
RUNGGER, IVAN; SANVITO, STEFANO (2008)We present a complete prescription for the numerical calculation of surface Green’s functions and self- energies of semi-infinite quasi-one-dimensional systems. Our work extends previous results generating a robust algorithm ... -
Atomistic simulations of highly conductive molecular transport junctions under realistic conditions
SANVITO, STEFANO; RUNGGER, IVAN (2013)We report state-of-the-art atomistic simulations combined with high-fidelity conductance calculations to probe structure–conductance relationships in Au–benzenedithiolate (BDT)–Au junctions under elongation. Our results ... -
Coexistance of Giant Tunneling Electroresistance and Magnetoresistance in an All-Oxide Composite Magnetic Tunnel Junction
SANVITO, STEFANO; RUNGGER, IVAN; CAFFREY, NUALA (2012)We propose, by performing advanced ab initio electron transport calculations, an all-oxide composite magnetic tunnel junction, within which both large tunneling magnetoresistance (TMR) and tunneling electroresistance ... -
Comparison between s- and d-electron mediated transport in a photoswitching dithienylethene molecule using ab initio transport methods
SANVITO, STEFANO; RUNGGER, IVAN (2011)The influence of the electrode's Fermi surface on the transport properties of a photoswitching molecule is investigated with state-of-the-art ab initio transport methods. We report results for the conducting properties of ... -
Conductance of a phenylene-vinylene molecular wire: Contact gap and tilt angle dependence
RUNGGER, IVAN; SANVITO, STEFANO (2010)Charge transport through a molecular junction comprising an oligomer of p-phenylene-vinylene between gold contacts has been investigated using density-functional theory and the nonequilibrium Green?s function method. The ... -
Constrained-DFT method for accurate energy-level alignment of metal/molecule interfaces
SANVITO, STEFANO; RUNGGER, IVAN (2013)We present a computational scheme for extracting the energy-level alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, appl ... -
Current-induced energy barrier suppression for electromigration from first principles
SANVITO, STEFANO; RUNGGER, IVAN (2011)We present an efficient method for evaluating current-induced forces in nanoscale junctions, which naturally integrates into the nonequilibrium Green's function formalism implemented within density functional theory. This ... -
Effects induced by single and multiple dopants on the transport properties in zigzag-edged graphene nanoribbons
SANVITO, STEFANO; RUNGGER, IVAN (2009)The effects of boron and nitrogen doping on the transport properties of zigzag-edged graphene nanoribbons ZGNRs with antiferromagnetically coupled edge states are investigated by first-principles 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 ... -
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 ... -
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 ... -
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 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 ... -
Hydrogen bonding as the origin of the switching behavior in dithiolated phenylene-vinylene oligomers
RUNGGER, IVAN; SANVITO, STEFANO (2013)We investigate theoretically the switching behavior of a dithiolated phenylene-vinylene oligomer sandwiched between Au(111) electrodes using self-interaction corrected density-functional theory combined with the nonequilibrium ... -
I-V curves of Fe/MgO (001) single- and double-barrier tunnel junctions.
RUNGGER, IVAN; SANVITO, STEFANO (2008)In this work, we calculate with ab initio methods the current-voltage characteristics for ideal single- and double-barrier Fe/MgO 001 magnetic tunnel junctions. The current is calculated in the phase-coherent ...