Browsing by Author "SANVITO, STEFANO"
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Ab initio calculation of the biasdependent transport properties of Mn12 molecules
SANVITO, STEFANO; RUNGGER, IVAN (2009)The biasdependent 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) ADNA strands
SANVITO, STEFANO; RUNGGER, IVAN; PEMMARAJU, SRI; CHEN, XIHUA (2010)The biasdependent transport properties of short poly (G)poly(C) ADNA strands attached to Au electrodes are investigated with firstprinciples electronictransport 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 currentinduced 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 ... 
Ab initio transport across bismuth selenide surface barriers.
RUNGGER, IVAN; SANVITO, STEFANO; NARAYAN, AWADHESH (2014)We investigate the effect of potential barriers in the form of step edges on the scattering properties of Bi2Se3(111) topological surface states by means of largescale ab initio transport simulations. Our results demonstrate ... 
Algorithm for the construction of selfenergies 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 semiinfinite quasionedimensional systems. Our work extends previous results generating a robust algorithm ... 
Andreev reflection in twodimensional topological insulators with either conserved or broken timereversal symmetry
SANVITO, STEFANO; NARAYAN, AWADHESH (2012)We investigate Andreev reflection in twodimensional heterojunctions formed by a superconductor in contact with a topological insulator ribbon either possessing or breaking timereversal symmetry. Both classes of topological ... 
Anomalous IV curve for monoatomic carbon chains
SANVITO, STEFANO (2010)The electronic transport properties of monoatomic carbon chains were studied theoretically using a combination of density functional theory and the nonequilibrium Green's functions method. The I?V curves for the chains ... 
Anomalous length dependence of conductance of aromatic nanoribbons with amine anchoring groups
SANVITO, STEFANO (2012)Two sets of aromatic nanoribbons, based around a common hexagonal scaffolding, with single and dual terminal amine groups have been considered as potential molecular wires in a junction formed by gold leads. Charge transport ... 
Anomalous length dependence of the conductance of graphene nanoribbons with zigzag edges
SANVITO, STEFANO (2013)Charge transport through two sets of symmetric graphene nanoribbons with zigzag shaped edges in a twoterminal device has been investigated, using density functional theory combined with the nonequilibrium Green's function ... 
Assessment of density functional theory for iron(II) molecules across the spincrossover transition
SANVITO, STEFANO (2012)Octahedral Fe 2 + molecules are particularly interesting as they often exhibit a spincrossover transi tion. In spite of the many efforts aimed at assessing the performances of density functional theory for such ... 
Atomistic simulations of highly conductive molecular transport junctions under realistic conditions
SANVITO, STEFANO; RUNGGER, IVAN (2013)We report stateoftheart atomistic simulations combined with highfidelity conductance calculations to probe structure–conductance relationships in Au–benzenedithiolate (BDT)–Au junctions under elongation. Our results ... 
Bias asymmetry in the conductance profile of magnetic ions on surfaces probed by scanning tunneling microscopy
SANVITO, STEFANO (2012)PHYSICAL REVIEW B 86 , 125411 (2012) Bias asymmetry in the conductance profile of magnetic ions on surfaces probed by scanning tunneling microscopy Aaron Hurley, Nadjib Baadji, and Stefano Sanvito School of Physics ... 
Biasdependent oscillatory electron transport of monatomic sulfur chains
SANVITO, STEFANO (2012)The biasdependent oscillatory electron transport of monatomic sulfur chains sandwiched between gold electrodes is investigated with density functional theory and nonequilibrium Green's function method. At zero bias, in ... 
Charge carrier mobility in hybrid halide perovskites
SANVITO, STEFANO; MOTTA, CARLO (2015)The charge transport properties of hybrid halide perovskites are investigated with a combination of density functional theory including van der Waals interaction and the Boltzmann theory for diffusive transport in the ... 
Coexistance of Giant Tunneling Electroresistance and Magnetoresistance in an AllOxide Composite Magnetic Tunnel Junction
RUNGGER, IVAN; SANVITO, STEFANO (2012)We propose, by performing advanced ab initio electron transport calculations, an alloxide composite magnetic tunnel junction, within which both large tunneling magnetoresistance (TMR) and tunneling electroresistance ... 
Comment on Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO
SANVITO, STEFANO (2009)Comment on ``Theoretical Description of Carrier Mediated Magnetism in Cobalt Doped ZnO?? In this Comment, we question the electronmediated mechanism for magnetic coupling in Codoped ZnO re cently proposed by Walsh, ... 
Comparison between s and delectron 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 stateoftheart ab initio transport methods. We report results for the conducting properties of ... 
Conductance of a phenylenevinylene molecular wire: Contact gap and tilt angle dependence
RUNGGER, IVAN; SANVITO, STEFANO (2010)Charge transport through a molecular junction comprising an oligomer of pphenylenevinylene between gold contacts has been investigated using densityfunctional theory and the nonequilibrium Green?s function method. The ... 
ConstrainedDFT method for accurate energylevel alignment of metal/molecule interfaces
SANVITO, STEFANO; RUNGGER, IVAN (2013)We present a computational scheme for extracting the energylevel alignment of a metal/molecule interface, based on constrained density functional theory and local exchange and correlation functionals. The method, appl ...