Giant magnetoresistance in ultrasmall graphene based devices

By computing spin-polarized electronic transport across a finite zigzag graphene ribbon bridging two metallic graphene electrodes, we demonstrate, as a proof of principle, that devices featuring 100% magnetoresistance can be built entirely out of carbon. In the ground state a short zigzag ribbon is an antiferromagnetic insulator which, when connecting two metallic electrodes, acts as a tunnel barrier that suppresses the conductance. The application of a magnetic field makes the ribbon ferromagnetic and conductive, increasing dramatically the current between electrodes. We predict large magnetoresistance in this system at liquid nitrogen temperature and 10 T or at liquid helium temperature and 300 G.

Cyclobutadiene automerization and rotation of ethylene: Energetics of the barriers by using Spin-polarized wave functions

Spin-projected spin polarized Møller–Plesset and spin polarized coupled clusters calculations have been made to estimate the cyclobutadiene automerization, the ethylene torsion barriers in their ground state, and the gap between the singlet and triplet states of ethylene. The results have been obtained optimizing the geometries at MP4 and/or CCSD levels, by an extensive Gaussian basis set. A comparative analysis with more complex calculations, up to MP5 and CCSDTQP, together with others from the literature, have also been made, showing the efficacy of using spin-polarized wave functions as a reference wave function for Møller–Plesset and coupled clusters calculations, in such problems.

Transport in magnetically ordered Pt nanocontacts

Pt nanocontacts, like those formed in mechanically controlled break junctions, are shown to develop spontaneous local magnetic order. Our density functional calculations predict that a robust local magnetic order exists in the atoms presenting low coordination, i.e., those forming the atom-sized neck. We thus find that the electronic transport can be spin polarized, although the net value of the conductance still agrees with available experimental information. Experimental implications of the formation of this new type of nanomagnet are discussed.

Graphene single-electron transistor as a spin sensor for magnetic adsorbates

We study single-electron transport through a graphene quantum dot with magnetic adsorbates. We focus on the relation between the spin order of the adsorbates and the linear conductance of the device. The electronic structure of the graphene dot with magnetic adsorbates is modeled through numerical diagonalization of a tight-binding model with an exchange potential. We consider several mechanisms by which the adsorbate magnetic state can influence transport in a single-electron transistor: tuning the addition energy, changing the tunneling rate, and in the case of spin-polarized electrodes, through magnetoresistive effects. Whereas the first mechanism is always present, the others require that the electrode has to have either an energy- or spin-dependent density of states. We find that graphene dots are optimal systems to detect the spin state of a few magnetic centers.

Spin dynamics of current-driven single magnetic adatoms and molecules

A scanning tunneling microscope can probe the inelastic spin excitations of a single magnetic atom in a surface via spin-flip assisted tunneling in which transport electrons exchange spin and energy with the atomic spin. If the inelastic transport time, defined as the average time elapsed between two inelastic spin flip events, is shorter than the atom spin-relaxation time, the scanning tunnel microscope (STM) current can drive the spin out of equilibrium. Here we model this process using rate equations and a model Hamiltonian that describes successfully spin-flip-assisted tunneling experiments, including a single Mn atom, a Mn dimer, and Fe Phthalocyanine molecules. When the STM current is not spin polarized, the nonequilibrium spin dynamics of the magnetic atom results in nonmonotonic dI/dV curves. In the case of spin-polarized STM current, the spin orientation of the magnetic atom can be controlled parallel or antiparallel to the magnetic moment of the tip. Thus, spin-polarized STM tips can be used both to probe and to control the magnetic moment of a single atom.

Cotunneling theory of atomic spin inelastic electron tunneling spectroscopy

We propose cotunneling as the microscopic mechanism that makes possible inelastic electron tunneling spectroscopy of magnetic atoms in surfaces for a wide range of systems, including single magnetic adatoms, molecules, and molecular stacks. We describe electronic transport between the scanning tip and the conducting surface through the magnetic system (MS) with a generalized Anderson model, without making use of effective spin models. Transport and spin dynamics are described with an effective cotunneling Hamiltonian in which the correlations in the magnetic system are calculated exactly and the coupling to the electrodes is included up to second order in the tip MS and MS substrate. In the adequate limit our approach is equivalent to the phenomenological Kondo exchange model that successfully describes the experiments. We apply our method to study in detail inelastic transport in two systems, stacks of cobalt phthalocyanines and a single Mn atom on Cu2N. Our method accounts for both the large contribution of the inelastic spin exchange events to the conductance and the observed conductance asymmetry.

Spin-filtered edge states in graphene

Spin–orbit coupling changes graphene, in principle, into a two-dimensional topological insulator, also known as quantum spin Hall insulator. One of the expected consequences is the existence of spin-filtered edge states that carry dissipationless spin currents and undergo no backscattering in the presence of non-magnetic disorder, leading to quantization of conductance. Whereas, due to the small size of spin–orbit coupling in graphene, the experimental observation of these remarkable predictions is unlikely, the theoretical understanding of these spin-filtered states is shedding light on the electronic properties of edge states in other two-dimensional quantum spin Hall insulators. Here we review the effect of a variety of perturbations, like curvature, disorder, edge reconstruction, edge crystallographic orientation, and Coulomb interactions on the electronic properties of these spin filtered states.

Electronic properties of transition metal atoms on Cu2N/Cu(100)

We study the nature of spin excitations of individual transition metal atoms (Ti, V, Cr, Mn, Fe, Co, and Ni) deposited on a Cu2N/Cu(100) surface using both spin-polarized density functional theory (DFT) and exact diagonalization of an Anderson model derived from DFT. We use DFT to compare the structural, electronic, and magnetic properties of different transition metal adatoms on the surface. We find that the average occupation of the transition metal d shell, main contributor to the magnetic moment, is not quantized, in contrast with the quantized spin in the model Hamiltonians that successfully describe spin excitations in this system. In order to reconcile these two pictures, we build a zero bandwidth multi-orbital Anderson Hamiltonian for the d shell of the transition metal hybridized with the p orbitals of the adjacent nitrogen atoms, by means of maximally localized Wannier function representation of the DFT Hamiltonian. The exact solutions of this model have quantized total spin, without quantized charge at the d shell. We propose that the quantized spin of the models actually belongs to many-body states with two different charge configurations in the d shell, hybridized with the p orbital of the adjacent nitrogen atoms. This scenario implies that the measured spin excitations are not fully localized at the transition metal.

Nanocontacts: probing electronic structure under extreme uniaxial strains

Nanometer-sized metallic necks have the unique ability to sustain extreme uniaxial loads (about 20 times greater than the bulk material). We present an experimental and theoretical study of the electronic transport properties under such extreme conditions. Conductance measurements on gold and aluminum necks show a strikingly different behavior: While gold shows the expected conductance decrease with increasing elastic elongation of the neck, aluminum necks behave in the opposite way. We have performed first-principles electronic-structure calculations which reproduce this behavior, showing that it is an intrinsic property of the bulk band structure under high uniaxial strain.

Polarized interacting exciton gas in quantum wells and bulk semiconductors

We develop a theory to calculate exciton binding energies of both two- and three-dimensional spin polarized exciton gases within a mean field approach. Our method allows the analysis of recent experiments showing the importance of the polarization and intensity of the excitation light on the exciton luminescence of GaAs quantum wells. We study the breaking of the spin degeneracy observed at high exciton density (5×1010 cm2). Energy level splitting between spin +1 and spin -1 is shown to be due to many-body interexcitonic exchange while the spin relaxation time is controlled by intraexciton exchange. © 1996 The American Physical Society.

Spin degree of freedom in two dimensional exciton condensates

We present a theoretical analysis of a spin-dependent multicomponent condensate in two dimensions. The case of a condensate of resonantly photoexcited excitons having two different spin orientations is studied in detail. The energy and the chemical potentials of this system depend strongly on the spin polarization. When electrons and holes are located in two different planes, the condensate can be either totally spin polarized or spin unpolarized, a property that is measurable. The phase diagram in terms of the total density and electron-hole separation is discussed.

Spin-transfer torque on a single magnetic adatom

We theoretically show how the spin orientation of a single magnetic adatom can be controlled by spin polarized electrons in a scanning tunneling microscope configuration. The underlying physical mechanism is spin assisted inelastic tunneling. By changing the direction of the applied current, the orientation of the magnetic adatom can be completely reversed on a time scale that ranges from a few nanoseconds to microseconds, depending on bias and temperature. The changes in the adatom magnetization direction are, in turn, reflected in the tunneling conductance.

Analysis of the Kondo effect in ferromagnetic atomic-sized contacts

Atomic contacts made of ferromagnetic metals present zero-bias anomalies in the differential conductance due to the Kondo effect. These systems provide a unique opportunity to perform a statistical analysis of the Kondo parameters in nanostructures since a large number of contacts can be easily fabricated using break-junction techniques. The details of the atomic structure differ from one contact to another so a large number of different configurations can be statistically analyzed. Here we present such a statistical analysis of the Kondo effect in atomic contacts made from the ferromagnetic transition metals Ni, Co, and Fe. Our analysis shows clear differences between materials that can be understood by fundamental theoretical considerations. This combination of experiments and theory allows us to extract information about the origin and nature of the Kondo effect in these systems and to explore the influence of geometry and valence in the Kondo screening of atomic-sized nanostructures.

Onset of energy dissipation in ballistic atomic wires

Electronic transport at finite voltages in free-standing gold atomic chains of up to seven atoms in length is studied at low temperatures using a scanning tunneling microscope. The conductance vs voltage curves show that transport in these single-mode ballistic atomic wires is nondissipative up to a finite voltage threshold of the order of several mV. The onset of dissipation and resistance within the wire corresponds to the excitation of the atomic vibrations by the electrons traversing the wire and is very sensitive to strain.

Storage of classical information in quantum spins

Digital magnetic recording is based on the storage of a bit of information in the orientation of a magnetic system with two stable ground states. Here we address two fundamental problems that arise when this is done on a quantized spin: quantum spin tunneling and backaction of the readout process. We show that fundamental differences exist between integer and semi-integer spins when it comes to both reading and recording classical information in a quantized spin. Our findings imply fundamental limits to the miniaturization of magnetic bits and are relevant to recent experiments where a spin-polarized scanning tunneling microscope reads and records a classical bit in the spin orientation of a single magnetic atom.