54 research outputs found
Bipolar Magnetic Semiconductors: A New Class of Spintronics Materials
Electrical control of spin polarization is very desirable in spintronics,
since electric field can be easily applied locally in contrast with magnetic
field. Here, we propose a new concept of bipolar magnetic semiconductor (BMS)
in which completely spin-polarized currents with reversible spin polarization
can be created and controlled simply by applying a gate voltage. This is a
result of the unique electronic structure of BMS, where the valence and
conduction bands possess opposite spin polarization when approaching the Fermi
level. Our band structure and spin-polarized electronic transport calculations
on semi-hydrogenated single-walled carbon nanotubes confirm the existence of
BMS materials and demonstrate the electrical control of spin-polarization in
them.Comment: 20 pages, 6 figures, accepted by Nanoscal
Half-Metallic Graphene Nanoribbons
Electrical current can be completely spin polarized in a class of materials
known as half-metals, as a result of the coexistence of metallic nature for
electrons with one spin orientation and insulating for electrons with the
other. Such asymmetric electronic states for the different spins have been
predicted for some ferromagnetic metals - for example, the Heusler compounds-
and were first observed in a manganese perovskite. In view of the potential for
use of this property in realizing spin-based electronics, substantial efforts
have been made to search for half-metallic materials. However, organic
materials have hardly been investigated in this context even though
carbon-based nanostructures hold significant promise for future electronic
device. Here we predict half-metallicity in nanometre-scale graphene ribbons by
using first-principles calculations. We show that this phenomenon is realizable
if in-plane homogeneous electric fields are applied across the zigzag-shaped
edges of the graphene nanoribbons, and that their magnetic property can be
controlled by the external electric fields. The results are not only of
scientific interests in the interplay between electric fields and electronic
spin degree of freedom in solids but may also open a new path to explore
spintronics at nanometre scale, based on graphene
Magnetocrystalline Anisotropy Energy of Transition Metal Thin Films: A Non-perturbative Theory
The magnetocrystalline anisotropy energy E(anis) of free-standing monolayers
and thin films of Fe and Ni is determined using two different semi-empirical
schemes. Within a tight-binding calculation for the 3d bands alone, we analyze
in detail the relation between bandstructure and E(anis), treating spin-orbit
coupling non-pertubatively. We find important contributions to E(anis) due to
the lifting of band degeneracies near the Fermi level by SOC. The important
role of degeneracies is supported by the calculation of the electron
temperature dependence of the magnetocrystalline anisotropy energy, which
decreases with the temperature increasing on a scale of several hundred K. In
general, E(anis) scales with the square of the SOC constant. Including 4s bands
and s-d hybridization, the combined interpolation scheme yields anisotropy
energies that quantitatively agree well with experiments for Fe and Ni
monolayers on Cu(001). Finally, the anisotropy energy is calculated for systems
of up to 14 layers. Even after including s-bands and for multilayers, the
importance of degeneracies persists. Considering a fixed fct-Fe structure, we
find a reorientation of the magnetization from perpendicular to in-plane at
about 4 layers. For Ni, we find the correct in-plane easy-axis for the
monolayer. However, since the anisotropy energy remains nearly constant, we do
not find the experimentally observed reorientation.Comment: 15 pages, Revtex, 15 postscript figure
Fully relativistic calculation of magnetic properties of Fe, Co and Ni adclusters on Ag(100)
We present first principles calculations of the magnetic moments and magnetic
anisotropy energies of small Fe, Co and Ni clusters on top of a Ag(100) surface
as well as the exchange-coupling energy between two single adatoms of Fe or Co
on Ag(100). The calculations are performed fully relativistically using the
embedding technique within the Korringa-Kohn-Rostoker method. The magnetic
anisotropy and the exchange-coupling energies are calculated by means of the
force theorem. In the case of adatoms and dimers of iron and cobalt we obtain
enhanced spin moments and, especially, unusually large orbital moments, while
for nickel our calculations predict a complete absence of magnetism. For larger
clusters, the magnitudes of the local moments of the atoms in the center of the
cluster are very close to those calculated for the corresponding monolayers.
Similar to the orbital moments, the contributions of the individual atoms to
the magnetic anisotropy energy strongly depend on the position, hence, on the
local environment of a particular atom within a given cluster. We find strong
ferromagnetic coupling between two neighboring Fe or Co atoms and a rapid,
oscillatory decay of the exchange-coupling energy with increasing distance
between these two adatoms.Comment: 8 pages, ReVTeX + 4 figures (Encapsulated Postscript), submitted to
PR
Electron-correlation effects in appearance-potential spectra of Ni
Spin-resolved and temperature-dependent appearance-potential spectra of
ferromagnetic Nickel are measured and analyzed theoretically. The Lander
self-convolution model which relates the line shape to the unoccupied part of
the local density of states turns out to be insufficient. Electron correlations
and orbitally resolved transition-matrix elements are shown to be essential for
a quantitative agreement between experiment and theory.Comment: LaTeX, 6 pages, 2 eps figures included, Phys. Rev. B (in press
Analytical solution of 1D lattice gas model with infinite number of multiatom interactions
We consider a 1D lattice gas model in which the atoms interact via an
infinite number of cluster interactions within contiguous atomic chains plus
the next nearest neighbor pairwise interaction. All interactions are of
arbitrary strength. An analytical expression for the size distribution of
atomic chain lengths is obtained in the framework of the canonical ensemble
formalism. Application of the exact solution to the problems of self-assembly
and self-organization is briefly discussed.Comment: 12 pages, 3 figure
Noncollinear magnetic ordering in small Chromium Clusters
We investigate noncollinear effects in antiferromagnetically coupled clusters
using the general, rotationally invariant form of local spin-density theory.
The coupling to the electronic degrees of freedom is treated with relativistic
non-local pseudopotentials and the ionic structure is optimized by Monte-Carlo
techniques. We find that small chromium clusters (N \le 13) strongly favor
noncollinear configurations of their local magnetic moments due to frustration.
This effect is associated with a significantly lower total magnetization of the
noncollinear ground states, ameliorating the disagreement between Stern-Gerlach
measurements and previous collinear calculations for Cr_{12} and Cr_{13}. Our
results further suggest that the trend to noncollinear configurations might be
a feature common to most antiferromagnetic clusters.Comment: 9 pages, RevTeX plus .eps/.ps figure
MAGNETIC PROPERTIES OF SMALL 3d-TRANSITION METAL CLUSTERS
We determine the size and structural dependence of magnetic properties of small Crn, Fen and Nin clusters by using a tight-binding Hubbard Hamiltonian in the unrestricted Hartree-Fock approximation. The role of magnetism for the structural stability of these clusters is also discussed
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