Browsing by Author "SANVITO, STEFANO"
Now showing items 96-115 of 140
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Prediction of large bias-dependent magnetoresistance in al l-oxide magnetic tunnel junctions with a ferroelectric barrier
SANVITO, STEFANO; CAFFREY, NUALA; ARCHER, THOMAS; RUNGGER, IVAN (2011)All-oxide magnetic tunnel junctions (MTJs) incorporating functional materials as insulating barriers have the potential of becoming the founding technology for novel multifunctional devices. We investigate, by first-principles ... -
Protocol for classical molecular dynamics simulations of nano-junctions in solution
SANVITO, STEFANO; RUNGGER, IVAN (2012)Modeling of nanoscale electronic devices in water requires the evaluation of the transport properties averaged over the possible configurations of the solvent. They can be obtained from classical molecular dynamics for ... -
Proximity-induced topological state in graphene
SANVITO, STEFANO (2014)The appearance of topologically protected states at the surface of an ordinary insulator is a rare occurrence and to date only a handful of materials are known for having this property. An intriguing question concerns the ... -
Quantitative interpretation of the transition voltages in gold-poly(phenylene) thiol-gold molecular junctions
SANVITO, STEFANO (2013)The transition voltage of three different asymmetric Au/poly(phenylene) thiol/Au molecular junctions in which the central molecule is either benzene thiol, biphenyl thiol, or terphenyl thiol is investigated by first-principles ... -
Quantum conductance of a single magnetic atom: An ab initio study
SANVITO, STEFANO; RUNGGER, IVAN (2010)Our ab initio study explains recent puzzling experiments on the conductance of a single Co adatom depos- ited either on Cu 111 or on ferromagnetic Co islands and contacted with both magnetic and nonmagnetic electrodes N. ... -
Quantum transport of Au-S-S-Au nanoscale junctions
SANVITO, STEFANO (2012)Transport in S2 molecules sandwiched between Au electrodes is investigated with a combination of density functional theory and the non-equilibrium Green?s function method. We consider four different configurations and find ... -
Resonant electronic states and I-V curves of Fe/MgO/Fe(100) tunnel junctions
SANVITO, STEFANO; RUNGGER, IVAN (2009)The bias dependence of the tunnel magnetoresistance TMR of Fe/MgO/Fe tunnel junctions is investigated theoretically with a fully self-consistent scheme that combines the nonequilibrium Green?s-function method with ... -
Revealing the role of organic cations in hybrid halide perovskite CH<inf>3</inf> NH<inf>3</inf>PbI<inf>3</inf>
SANVITO, STEFANO; MOTTA, CARLO (2015) -
Role of spin-orbit interaction in the ultrafast demagnetization of small iron clusters
SANVITO, STEFANO (2016)The ultrafast demagnetization of small iron clusters initiated by an intense optical excitation is studied from the time-dependent spin density functional theory (TDSDFT). In particular we investigate the effect of ... -
"Scattered surface charge density: A tool for surface characterization"
SANVITO, STEFANO; NAYDENOV, BORISLAV; BOLAND, JOHN; RUNGGER, IVAN; MANTEGA, MAURO (2011)We demonstrate the use of nonlocal scanning tunneling spectroscopic measurements to characterize the local structure of adspecies in their states where they are significantly less perturbed by the probe, which is accomplished ... -
Simulating STM transport in alkanes from first principles
SANVITO, STEFANO; RUNGGER, IVAN (2009)Simulations of scanning tunneling microscopy STM measurements for molecules on surfaces are tradi- tionally based on a perturbative approach, most typically employing the Tersoff-Hamann method. This assumes that the ... -
Single-atom based coherent quantum interference device structure
SANVITO, STEFANO; BOLAND, JOHN; NAYDENOV, BORISLAV; Rungger, Ivan; Mantega, Mauro (2015)We describe the fabrication, operation principles, and simulation of a coherent single-atom quantum interference device (QID) structure on Si(100) controlled by the properties of single atoms. The energy and spatial ... -
Site-specific order and magnetism in tetragonal Mn3Ga thin films
STAMENOV, PLAMEN; COEY, JOHN; RODE, KARSTEN; SANVITO, STEFANO; VENKATESAN, MUNUSWAMY (2013)Mn 3 Ga bulk material and thin films deposited on several different substrates have been investigated using x-ray and neutron diffraction, x-ray absorption spectroscopy, x-ray magnetic circular dichroism, and ... -
Site-specific order and magnetism in tetragonal Mn3Ga thin films
VENKATESAN, MUNUSWAMY; SANVITO, STEFANO (2013)Mn 3 Ga bulk material and thin films deposited on several different substrates have been investigated using x-ray and neutron diffraction, x-ray absorption spectroscopy, x-ray magnetic circular dichroism, and ... -
Solvent Exfoliation of Transition Metal Dichalcogenides: Dispersibility of Exfoliated Nanosheets Varies Only Weakly between Compounds
LOTYA, MUSTAFA; COLEMAN, JONATHAN; SANVITO, STEFANO; BERGIN, SHANE (2012)We have studied the dispersion and exfoliation of four inorganic layered compounds, WS2, MoS2, MoSe2 and MoTe2 in a range of organic solvents. The aim was to explore the relationship between the chemical structure of the ... -
"Spectroscopic characterization of a single dangling bond on a bare Si(100)-c(4×2) surface for n- and p-type doping"
BOLAND, JOHN; RUNGGER, IVAN; SANVITO, STEFANO; NAYDENOV, BORISLAV (2012)We investigate the charging state of an isolated single dangling bond formed on an unpassivated Si(100) surface with c(4?2) reconstruction, by comparing scanning tunneling microscopy and spectroscopy analysis with density ... -
Spin filter effect of manganese phthalocyanine contacted with single-walled carbon nanotube electrodes.
SANVITO, STEFANO (2010)We present a theoretical study of the spin transport through a manganese phthalocyanine (MnPc) molecule sandwiched between two semi-infinite armchair single-walled carbon nanotube (SWCNT) electrodes. Ab initio modeling is ... -
Spin injection and magnetoresistance in MoS2-based tunnel junctions using Fe3Si Heusler alloy electrodes
SANVITO, STEFANO; Rotjanapittayakul, Worasak; Pijitrojana, Wanchai; Archer, Thomas; Prasongkit, Jariyanee (2018)Recently magnetic tunnel junctions using two-dimensional MoS2 as nonmagnetic spacer have been fabricated, although their magnetoresistance has been reported to be quite low. This may be attributed to the use of permalloy ... -
Spin scattering and spin-polarized hybrid interface states at a metal-organic interface
SANVITO, STEFANO; BAADJI, NADJIB (2011)Spin scattering at the interface formed between metallic Fe and Cu-phthalocyanine molecules is investigated by spin-polarized scanning tunneling spectroscopy and spin-resolved photoemission. The results are interpreted ... -
Spin transport in higher n-acene molecules
SANVITO, STEFANO; ARCHER, THOMAS; RUNGGER, IVAN (2011)We investigate the spin-transport properties of molecules belonging to the acenes series by using density functional theory combined with the nonequilibrium Green's function approach to electronic transport. While short ...