Browsing by Author "SANVITO, STEFANO"
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Molecular dynamics investigation of carbon nanotube junctions in non-aqueoussolutions
SANVITO, STEFANO (2014)The properties of liquids in a confined environment are known to differ from those in the bulk. Extending this knowledge to geometries defined by two metallic layers in contact with the ends of a carbon nanotube is important ... -
Multiprobe quantum spin Hall bars
SANVITO, STEFANO (2014)We analyze electron transport in multiprobe quantum spin Hall (QSH) bars using the B¨uttiker formalism and draw parallels with their quantum Hall (QH) counterparts. We find that in a QSH bar the measured resistance changes ... -
Nonequilibrium Green's function study of Pd4-cluster-functionalized carbon nanotubes as hydrogen sensors
SANVITO, STEFANO (2009)Pd-cluster-functionalized carbon nanotubes CNTs have been shown experimentally to be effective hydro- gen sensors. Semiconducting CNTs exhibit much higher sensitivity than ensemble mixed ones. Using the nonequilibrium ... -
Nucleobase adsorbed at graphene devices: Enhance bio-sensorics
SANVITO, STEFANO (2012)Graphene as a good material for sensing single small molecules is hardly believed to identify bio-molecules via electrical currents. This is because bio-molecules tend to bind to graphene through non-covalent bonds, such ... -
Origin of the half-metallic properties of graphitic carbon nitride in bulk and confined forms
SANVITO, STEFANO (2013)The electronic and magnetic properties of graphitic carbon nitride (g-C4N3) in both its bulk and confined form are investigated by using density functional theory. Our calculations show that the 2pz orbital of the carbon ... -
Origin of the n-type and p-type conductivity of MoS2 monolayers on a SiO2 substrate
SANVITO, STEFANO; RUNGGER, IVAN (2013)Ab initio density functional theory calculations are performed to study the electronic properties of a MoS 2 monolayer deposited over a SiO 2 substrate in the presence of interface impurities and defects. When ... -
Origin of the p-Type Character of AuCl3 Functionalized Carbon Nanotubes
RUNGGER, IVAN; SANVITO, STEFANO (2014)The microscopic origin of the p-type character of AuCl 3 functionalized carbon nanotubes (CNTs) is investigated using first-principles self-interaction corrected density functional the- ory (DFT). Recent DFT calculations ... -
Origin of the periodic structure in the conductance curve of gold nanojunctions in hydrogen environment
SANVITO, STEFANO (2016) -
Origin of the transition voltage in gold-vacuum-gold atomic junctions
SANVITO, STEFANO (2013)The origin and the distance dependence of the transition voltage of gold–vacuum–gold junctions are investigated by employing first-principles quantum transport simulations. Our calculations show that atomic protrusions ... -
Persistent current and Drude weight for the one-dimensional Hubbard model from current lattice density functional theory
SANVITO, STEFANO; AKANDE, AKINLOLU (2012)The Bethe ansatz local density approximation (LDA) to lattice density functional theory (LDFT) for the one-dimensional repulsive Hubbard model is extended to current-LDFT (CLDFT). The transport properties of mesoscopic ... -
A pertubative approach to the Kondo effect in magnetic atoms on nonmagnetic substrates
SANVITO, STEFANO; HURLEY, AARON; BAADJI, NADJIB (2011)Recent experimental advances in scanning tunneling microscopy make the measurement of the conductance spectra of isolated and magnetically coupled atoms on nonmagnetic substrates possible. Notably these spectra are ... -
Perturbative approach to the Kondo effect in magnetic atoms on nonmagnetic substrates
SANVITO, STEFANO (2011)Recent experimental advances in scanning tunneling microscopy make the measurement of the conductance spectra of isolated and magnetically coupled atoms on nonmagnetic substrates possible. Notably, these spectra ... -
Possible doping strategies for MoS2 monolayers: An ab initio study
RUNGGER, IVAN; SANVITO, STEFANO (2013)Density functional theory is used to systematically study the electronic properties of doped MoS2 monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional ... -
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 ...