200 research outputs found
Divacancy-induced Ferromagnetism in Graphene Nanoribbons
Zigzag graphene nanoribb ons have spin-polarized edges,
anti-ferromagnetically coupled in the ground state with total spin zero.
Customarily, these ribbons are made ferromagnetic by producing an imbalance
between the two sublattices. Here we show that zigzag ribbons can be
ferromagnetic due to the presence of reconstructed divacancies near one edge.
This effect takes place despite the divacancies are produced by removing two
atoms from opposite sublattices, being balanced before reconstruction to 5-8-5
defects. We demonstrate that there is a strong interaction between the
defect-localized and edge bands which mix and split away from the Fermi level.
This splitting is asymmetric, yielding a net edge spin-polarization. Therefore,
the formation of reconstructed divacancies close to the edges of the
nanoribbons can be a practical way to make them partially ferromagnetic
Optical spin control in nanocrystalline magnetic nanoswitches
We investigate the optical properties of (Cd,Mn)Te quantum dots (QDs) by
looking at the excitons as a function of the Mn impurities positions and their
magnetic alignments. When doped with two Mn impurities, the Mn spins, aligned
initially antiparallel in the ground state, have lower energy in the parallel
configuration for the optically active spin-up exciton. Hence, the
photoexcitation of the QD ground state with antiparallel Mn spins induces one
of them to flip and they align parallel. This suggests that (Cd,Mn)Te QDs are
suitable for spin-based operations handled by light
Ab initio calculations of structures and stabilities of (NaI)_nNa+ and (CsI)_nCs+ cluster ions
Ab initio calculations using the Perturbed Ion model, with correlation
contributions included, are presented for nonstoichiometric (NaI)_nNa+ and
(CsI)_nCs+ (n=1-14) cluster ions. The ground state and several low-lying
isomers are identified and described. Rocksalt ground states are common and
appear at cluster sizes lower than in the corresponding neutral systems. The
most salient features of the measured mobilities seem to be explained by
arguments related to the changes of the compactness of the clusters as a
function of size. The stability of the cluster ions against evaporation of a
single alkali halide molecule shows variations that explain the enhanced
stabilities found experimentally for cluster sizes n=4, 6, 9, and 13. Finally,
the ionization energies and the orbital eigenvalue spectrum of two (NaI)_13Na+
isomers are calculated and shown to be a fingerprint of the structure.Comment: 8 pages plus 13 postscript figures, LaTeX. Accepted for publication
in Phys, Rev. B; minor changes including a more complete comparison to pair
potential result
Antiferromagnetic order in (Ga,Mn)N nanocrystals: A density functional theory study
We investigate the electronic and magnetic properties of (Ga,Mn)N
nanocrystals using the density functional theory. We study both wurtzite and
zinc-blende structures doped with one or two substitutional Mn impurities. For
a single Mn dopant placed close to surface, the behavior of the empty
Mn-induced state, hereafter referred to as "Mn hole", is different from bulk
(Ga,Mn)N. The energy level corresponding to this off-center Mn hole lies within
the nanocrystal gap near the conduction edge. For two Mn dopants, the most
stable magnetic configuration is antiferromagnetic, and this was unexpected
since (Ga,Mn)N bulk shows ferromagnetism in the ground state. The surprising
antiferromagnetic alignment of two Mn spins is ascribed also to the holes
linked to the Mn impurities located close to surface. Unlike Mn holes in
(Ga,Mn)N bulk, these Mn holes in confined (Ga,Mn)N nanostructures do not
contribute to the ferromagnetic alignment of the two Mn spins
Electron Confinement Induced by Diluted Hydrogen-like Ad-atoms in Graphene Ribbons
We report the electronic properties of two-dimensional systems made of
graphene nanoribbons which are patterned with ad-atoms in two separated
regions. Due to the extra electronic confinement induced by the presence of the
impurities, we find resonant levels, quasi-bound and impurity-induced localized
states, which determine the transport properties of the system. Regardless of
the ad-atom distribution in the system, we apply band-folding procedures to
simple models and predict the energies and the spatial distribution of those
impurity-induced states. We take into account two different scenarios: gapped
graphene and the presence of randomly distributed ad-atoms in a low dilution
regime. In both cases the defect-induced resonances are still detected. Our
findings would encourage experimentalist to synthesize these systems and
characterize their quasi-localized states employing, for instance, scanning
tunneling spectroscopy (STS). Additionally, the resonant transport features
could be used in electronic applications and molecular sensor devices.Comment: 12 pages, 11 figures, submitted (minor changes
Magnetism of Covalently Functionalized Carbon Nanotubes
We investigate the electronic structure of carbon nanotubes functionalized by
adsorbates anchored with single C-C covalent bonds. We find that, despite the
particular adsorbate, a spin moment with a universal value of 1.0 per
molecule is induced at low coverage. Therefore, we propose a mechanism of
bonding-induced magnetism at the carbon surface. The adsorption of a single
molecule creates a dispersionless defect state at the Fermi energy, which is
mainly localized in the carbon wall and presents a small contribution from the
adsorbate. This universal spin moment is fairly independent of the coverage as
long as all the molecules occupy the same graphenic sublattice. The magnetic
coupling between adsorbates is also studied and reveals a key dependence on the
graphenic sublattice adsorption site.Comment: final version, improved discussion about calculations and defect
concentratio
Magnetism of Substitutional Co Impurities in Graphene: Realization of Single -Vacancies
We report {\it ab initio} calculations of the structural, electronic and
magnetic properties of a graphene monolayer substitutionally doped with Co
(Co) atoms. We focus in Co because among traditional ferromagnetic
elements (Fe, Co and Ni), only Co atoms induce spin-polarization in
graphene. Our results show the complex magnetism of Co substitutional impurites
in graphene, which is mapped into simple models such as the -vacancy and
Heisenberg model. The links established in our work can be used to bring into
contact the engineering of nanostructures with the results of -models in
defective graphene. In principle, the structures considered here can be
fabricated using electron irradiation or Ar ion bombardment to create
defects and depositing Co at the same time
Interface States in Carbon Nanotube Junctions: Rolling up graphene
We study the origin of interface states in carbon nanotube intramolecular
junctions between achiral tubes. By applying the Born-von Karman boundary
condition to an interface between armchair- and zigzag-terminated graphene
layers, we are able to explain their number and energies. We show that these
interface states, costumarily attributed to the presence of topological
defects, are actually related to zigzag edge states, as those of graphene
zigzag nanoribbons. Spatial localization of interface states is seen to vary
greatly, and may extend appreciably into either side of the junction. Our
results give an alternative explanation to the unusual decay length measured
for interface states of semiconductor nanotube junctions, and could be further
tested by local probe spectroscopies
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