Browsing by Author "SANVITO, STEFANO"
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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 ... 
Contact geometry and electronic transport properties of AgbenzeneAg molecular junctions
SANVITO, STEFANO (2012)The contact geometry and the electronic transport properties of AgbenzeneAg molecular junctions have been investigated by using firstprinciples quantum transport simulations. Our calculations show that a moderate ... 
Control led sequential dehydrogenation of single molecules by scanning tunneling microscopy
SANVITO, STEFANO (2010)Scanning tunneling microscopy STM is today the most powerful and versatile tool available for imaging and manipulating single molecules on surfaces. Here, we explore its ultimate limit by demonstrating the possibility ... 
Currentinduced energy barrier suppression for electromigration from first principles
SANVITO, STEFANO; RUNGGER, IVAN (2011)We present an efficient method for evaluating currentinduced forces in nanoscale junctions, which naturally integrates into the nonequilibrium Green's function formalism implemented within density functional theory. This ... 
Currentinduced phonon renormalization in molecular junctions
SANVITO, STEFANO (2016)We explain how the electrical current flow in a molecular junction can modify the vibrational spectrum of the molecule by renormalizing its normal modes of oscillations. This is demonstrated with firstprinciples selfconsistent ... 
Designing a fully compensated halfmetallic ferrimagnet
SANVITO, STEFANO; COEY, JOHN; RODE, KARSTEN (2016)Recent experimental work on Mn 2 Ru x Ga demonstrates its potential as a compensated ferrimagnetic half metal (CFHM). Here we present a set of highthroughput ab initio density functional theory calculations and a ... 
Dimensionalitydriven phonon softening and incipient charge density wave instability in TiS<inf>2</inf>
SANVITO, STEFANO (2016)Density functional theory and density functional perturbation theory are used to investigate the electronic and vibrational properties of TiS 2 . Within the local density approxima tion the material is a semimetal ... 
Dynamic spin filtering at the Co/Alq<inf>3</inf> interface mediated by weakly coupled second layer molecules
SANVITO, STEFANO (2016)Spin filtering at organicmetal interfaces is often determined by the details of the interaction between the organic molecules and the inorganic magnets used as electrodes. Here we demonstrate a spinfiltering mechanism ... 
Dynamical exchange interaction from timedependent spin density functional theory
SANVITO, STEFANO (2013)We report on ab initio timedependent spindynamics simulations for a twocenter magnetic molecular complex within the framework of the timedependent noncollinear spindensity functional theory. In particular, we discuss ... 
Effects induced by single and multiple dopants on the transport properties in zigzagedged graphene nanoribbons
SANVITO, STEFANO; RUNGGER, IVAN (2009)The effects of boron and nitrogen doping on the transport properties of zigzagedged graphene nanoribbons ZGNRs with antiferromagnetically coupled edge states are investigated by firstprinciples electronic structure combined ... 
Effects of molecular dipole orientation on the exciton binding energy of CH3NH3PbI3
SANVITO, STEFANO (2016)We present a simple interacting tightbinding model for excitons, which is used to investigate the dependence of the exciton binding energy of CH 3 NH 3 PbI 3 over the disorder induced by the molecular motion at ... 
Effects of structural relaxation on calculations of the interface and transport properties of Fe/MgO(001) tunnel junctions
RUNGGER, IVAN; SANVITO, STEFANO (2009)The relaxation of the interface structure of Fe/MgO 100 magnetic tunnel junctions predicted by density functional theory depends significantly on the choice of exchange and correlation functional. Bader analysis reveals ... 
Effects of the covalent linker groups on the spin transport properties of single nickelocene molecules attached to singlewalled carbon nanotubes
SANVITO, STEFANO (2012)The understanding of how the spin moment of a magnetic molecule transfers to a carbon nanotube, when the molecule is attached to it, is crucial for designing novel supramolecular spin devices. Here we explore such an issue ... 
Effects of the moleculeelectrode interface on the lowbias conductance of CuH<inf>2</inf>Cu singlemolecule junctions
SANVITO, STEFANO (2016)The atomic structure and electronic transport properties of a single hydrogen molecule connected to both symmetric and asymmetric Cu electrodes are investigated by using the nonequilibrium Green’s function ... 
Efficient conducting channels formed by the ðð stacking in single [2,2]paracyclophane molecules
SANVITO, STEFANO (2012)The electronic transportproperties of single [2,2]paracyclophane molecules directly connected to gold and platinumelectrodes have been investigated both theoretically and experimentally by using firstprinciples quantum ... 
Efficient spin injection and giant magnetoresistance in Fe/MoS2/Fe junctions
SANVITO, STEFANO; NARAYAN, AWADHESH; RUNGGER, IVAN (2014)We demonstrate giant magnetoresistance in Fe/MoS2/Fe junctions by means of ab initio transport calculations. We show that junctions incorporating either a monolayer or a bilayer of MoS2 are metallic and that Fe acts as an ... 
Electric ﬁeld response of strongly correlated onedimensional metals: a BetheAnsatz density functional theory study
SANVITO, STEFANO (2010)We present a theoretical study on the response properties to an external electric field of strongly correlated onedimensional metals. Our investigation is based on the recently developed Bethe ansatz localdensity app ... 
Electric Field Control of Valence Tautomeric Interconversion in Cobalt Dioxolene
SANVITO, STEFANO; DROGHETTI, ANDREA (2011)We demonstrate that the critical temperature for valence tautomeric interconversion in cobalt dioxolene complexes can be significantly changed when a static electric field is applied to the molecule. This is achieved by ... 
Electrical control of spin dynamics in finite onedimensional systems
SANVITO, STEFANO (2011)We investigate the possibility of the electrical control of spin transfer in monoatomic chains incorporating spin impurities. Our theoretical framework is the mixed quantumclassical (Ehrenfest) description of the ... 
Electron doping and magnetic moment formation in Nand Cdoped MgO
SANVITO, STEFANO (2009)The formation of the magnetic moment in C and Ndoped MgO is the result of a delicate interplay between Hund?s coupling, hybridization, and Jahn?Teller distortion. The balance depends on a number of environmental variables ...