Browsing by Author "SANVITO, STEFANO"
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Magnetism and Antiferroelectricity in MgB6
SANVITO, STEFANO (2012)We report on a density functional theory study demonstrating the coexistence of weak ferromagnetism and antiferroelectricity in boron-deficient MgB 6. A boron vacancy produces an almost one dimensional extended molecular ... -
Magnetism of wurtzite CoO nanoclusters
SANVITO, STEFANO; ARCHER, THOMAS (2010)The possibility that the apparent room-temperature ferromagnetism, often measured in Co-doped ZnO, is due to uncompensated spins at the surface of wurtzite CoO nanoclusters is investigated by means of a combination of ... -
Magnetization of electrodeposited nickel: Role of interstitial carbon
STAMENOV, PLAMEN; COEY, JOHN; SANVITO, STEFANO (2006)The magnetization of nickel foils electrodeposited under different conditions was not usually found to differ significantly from that of the bulk (55.4?A?m2?kg?1). However, some galvanostatically deposited films from a ... -
Many-body quasiparticle spectrum of Co-doped ZnO: A GW perspective
SANVITO, STEFANO (2013)In transition-metal-doped ZnO the energy position of the dopant 3 d states relative to the host conduction and valence bands determines the possibility of long-range ferromagnetism. Density functional theory (DFT) can ... -
Microscopic mechanism of electron transfer through the hydrogen bonds between carboxylated alkanethiol molecules connected to gold electrodes
SANVITO, STEFANO (2014)The atomic structure and the electron transfer properties of hydrogen bonds formed between two carboxylated alkanethiol molecules connected to gold electrodes are investigated by employing the non-equilibrium Green's ... -
Microscopic origin of the 1.3 G0 conductance observed in oxygen-doped silver quantum point contacts
SANVITO, STEFANO (2014)Besides the peak at one conductance quantum, G0, two additional features at ∼0.4 G0 and ∼1.3 G0 have been observed in the conductance histograms of silver quantum point contacts at room temperature in ambient conditions. ... -
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 ...