Browsing by Author "SANVITO, STEFANO"
Now showing items 1-20 of 140
- Sort by:
- title
- issue date
- submit date
- Order:
- ascending
- descending
- Results:
- 5
- 10
- 20
- 40
- 60
- 80
- 100
-
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 dynamical exchange interactions in frustrated antiferromagnets
SANVITO, STEFANO (2017) -
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 ... -
Andreev reflection in two-dimensional topological insulators with either conserved or broken time-reversal symmetry
SANVITO, STEFANO; NARAYAN, AWADHESH (2012)We investigate Andreev reflection in two-dimensional heterojunctions formed by a superconductor in contact with a topological insulator ribbon either possessing or breaking time-reversal symmetry. Both classes of topological ... -
Anomalous I-V curve for mono-atomic carbon chains
SANVITO, STEFANO (2010)The electronic transport properties of mono-atomic carbon chains were studied theoretically using a combination of density functional theory and the non-equilibrium 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 two-terminal device has been investigated, using density functional theory combined with the non-equilibrium Green's function ... -
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 ... -
Basal-Plane Functionalization of Chemically Exfoliated Molybdenum Disulfide by Diazonium Salts
DUESBERG, GEORG; COLEMAN, JONATHAN; NICOLOSI, VALERIA; SANVITO, STEFANO; MC EVOY, NIALL (2015) -
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 ... -
Bias-dependent oscillatory electron transport of monatomic sulfur chains
SANVITO, STEFANO (2012)The bias-dependent oscillatory electron transport of monatomic sulfur chains sandwiched between gold electrodes is investigated with density functional theory and non-equilibrium 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 ... -
Charge transfer energies of benzene physisorbed on a graphene sheet from constrained density functional theory
MOTTA, CARLO; SANVITO, STEFANO (2016)Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total ... -
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 ... -
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 electron-mediated mechanism for magnetic coupling in Co-doped ZnO re- cently proposed by Walsh, ... -
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 ...