Search results for "Teoria del funcional de densitat"

showing 3 items of 3 documents

Metal-Controlled Magnetoresistance at Room Temperature in Single-Molecule Devices

2017

The appropriate choice of the transition metal complex and metal surface electronic structure opens the possibility to control the spin of the charge carriers through the resulting hybrid molecule/metal spinterface in a single-molecule electrical contact at room temperature. The single-molecule conductance of a Au/molecule/Ni junction can be switched by flipping the magnetization direction of the ferromagnetic electrode. The requirements of the molecule include not just the presence of unpaired electrons: the electronic configuration of the metal center has to provide occupied or empty orbitals that strongly interact with the junction metal electrodes and that are close in energy to their F…

Magnetoresistance02 engineering and technologyElectronic structure010402 general chemistry01 natural sciencesBiochemistryCatalysisMetal L-edgesymbols.namesakeColloid and Surface ChemistryTransition metalMagnetoresistènciaSurface statesDensity functionalsCondensed matter physicsChemistryMagnetoresistanceFermi levelTeoria del funcional de densitatGeneral ChemistryEspintrònicaSpintronics021001 nanoscience & nanotechnology0104 chemical sciencesFerromagnetismsymbolsCondensed Matter::Strongly Correlated ElectronsElectron configuration0210 nano-technology
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Density functional study of two-dimensionalHe4clusters

2005

Binding energies and density profiles of two-dimensional systems of liquid He-4 with different geometries are studied by means of a zero-range density functional adjusted to reproduce the line tension obtained in a previous diffusion Monte Carlo calculation (lambda_{DMC}=0.121 K/A). It is shown that this density functional provides accurate results for the binding energy of large clusters with a reasonable computational effort.

Quantum fluidOrbital-free density functional theoryBinding energyMonte Carlo methodFOS: Physical sciencesLambdaHeli líquidMolecular physicsQuantum fluidsMètode de MontecarloLiquid heliumPhysicsLíquids quànticsFísicaTeoria del funcional de densitatCondensed Matter PhysicsElectronic Optical and Magnetic MaterialsCondensed Matter - Other Condensed MatterMonte Carlo methodDensity functional theoryPhysical chemistryDiffusion Monte CarloDensity functional theoryEnergy (signal processing)Other Condensed Matter (cond-mat.other)Physical Review B
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Large Conductance Switching in a Single-Molecule Device through Room Temperature Spin-Dependent Transport

2016

Controlling the spin of electrons in nanoscale electronic devices is one of the most promising topics aiming at developing devices with rapid and high density information storage capabilities. The interface magnetism or spinterface resulting from the interaction between a magnetic molecule and a metal surface, or vice versa, has become a key ingredient in creating nanoscale molecular devices with novel functionalities. Here, we present a single-molecule wire that displays large (>10000%) conductance switching by controlling the spin-dependent transport under ambient conditions (room temperature in a liquid cell). The molecular wire is built by trapping individual spin crossover Fe-II comple…

SpinterfaceMagnetoresistanceMagnetismIronBioengineering02 engineering and technologyLigands010402 general chemistry01 natural sciencesMolecular wireSpin-crossover complexesSpin crossoverNanotechnologyGeneral Materials ScienceDensity functionalsSpin orbit couplingSTM break-junctionCondensed matter physicsNanotecnologiaMagnetoresistanceChemistryMechanical EngineeringTeoria del funcional de densitatConductanceGeneral ChemistrySpin–orbit interaction021001 nanoscience & nanotechnologyCondensed Matter Physics0104 chemical sciencesDensity functional calculationsLligandsSingle-molecule junctionsFerromagnetismChemical physicsElectrode0210 nano-technologyFerroNano Letters
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