304 research outputs found
Multilayers of Zinc-Blende Half-Metals with Semiconductors
We report on first-principles calculations of multilayers of zinc-blende
half-metallic ferromagnets CrAs and CrSb with III-V and II-VI semiconductors,
in the [001] orientation. We examine the ideal and tetragonalised structures,
as well as the case of an intermixed interface. We find that, as a rule,
half-metallicity can be conserved throughout the heterostructures, provided
that the character of the local coordination and bonding is not disturbed. At
the interfaces with semiconductors, we describe a mechanism that can give also
a non-integer spin moment per interface transition atom, and derive a simple
rule to evaluate it
Ferromagnetism in Nitrogen-doped MgO
The magnetic state of Nitrogen-doped MgO, with N substituting O at
concentrations between 1% and the concentrated limit, is calculated with
density-functional methods. The N atoms are found to be magnetic with a moment
of 1 Bohr magneton per Nitrogen atom and to interact ferromagnetically via the
double exchange mechanism. The long-range magnetic order is established above a
finite concentration of about 1.5% when the percolation threshold is reached.
The Curie temperature increases linearly with the concentration, and is found
to be about 30 K for 10% concentration. Besides the substitution of single
Nitrogen atoms, also interstitial Nitrogen atoms, clusters of Nitrogen atoms
and their structural relaxation on the magnetism are discussed. Possible
scenarios of engineering a higher Curie temperature are analyzed, with the
conclusion that an increase of the Curie temperature is difficult to achieve,
requiring a particular attention to the choice of chemistry
Thermal collapse of spin-polarization in half-metallic ferromagnets
The temperature dependence of the magnetization and spin-polarization at the
Fermi level is investigated for half-metallic ferromagnets. We reveal a new
mechanism, where the hybridization of states forming the half-metallic gap
depends on thermal spin fluctuations and the polarization can drop abruptly at
temperatures much lower than the Curie point. We verify this for NiMnSb by
ab-initio calculations. The thermal properties are studied by mapping ab-initio
results to an extended Heisenberg model which includes longitudinal
fluctuations and is solved by a Monte Carlo method
Non-collinear Korringa-Kohn-Rostoker Green function method: Application to 3d nanostructures on Ni(001)
Magnetic nanostructures on non-magnetic or magnetic substrates have attracted
strong attention due to the development of new experimental methods with atomic
resolution. Motivated by this progress we have extended the full-potential
Korringa-Kohn-Rostoker (KKR) Green function method to treat non-collinear
magnetic nanostructures on surfaces. We focus on magnetic 3d impurity
nanoclusters, sitting as adatoms on or in the first surface layer on Ni(001),
and investigate the size and orientation of the local moments and moreover the
stabilization of non-collinear magnetic solutions. While clusters of Fe, Co, Ni
atoms are magnetically collinear, non-collinear magnetic coupling is expected
for Cr and Mn clusters on surfaces of elemental ferromagnets. The origin of
frustration is the competition of the antiferromagnetic exchange coupling among
the Cr or Mn atoms with the antiferromagnetic (for Cr) or ferromagnetic (for
Mn) exchange coupling between the impurities and the substrate. We find that Cr
and Mn first-neighbouring dimers and a Mn trimer on Ni(001) show non-collinear
behavior nearly degenerate with the most stable collinear configuration.
Increasing the distance between the dimer atoms leads to a collinear behavior,
similar to the one of the single impurities. Finally, we compare some of the
non-collinear {\it ab-initio} results to those obtained within a classical
Heisenberg model, where the exchange constants are fitted to total energies of
the collinear states; the agreement is surprisingly good.Comment: 11 page
First-principles calculations of exchange interactions, spin waves, and temperature dependence of magnetization in inverse-Heusler-based spin gapless semiconductors
Employing first principles electronic structure calculations in conjunction
with the frozen-magnon method we calculate exchange interactions, spin-wave
dispersion, and spin-wave stiffness constants in inverse-Heusler-based spin
gapless semiconductor (SGS) compounds MnCoAl, TiMnAl, CrZnSi,
TiCoSi and TiVAs. We find that their magnetic behavior is similar to
the half-metallic ferromagnetic full-Heusler alloys, i.e., the intersublattice
exchange interactions play an essential role in the formation of the magnetic
ground state and in determining the Curie temperature, . All
compounds, except TiCoSi possess a ferrimagnetic ground state. Due to the
finite energy gap in one spin channel, the exchange interactions decay sharply
with the distance, and hence magnetism of these SGSs can be described
considering only nearest and next-nearest neighbor exchange interactions. The
calculated spin-wave dispersion curves are typical for ferrimagnets and
ferromagnets. The spin-wave stiffness constants turn out to be larger than
those of the elementary 3-ferromagnets. Calculated exchange parameters are
used as input to determine the temperature dependence of the magnetization and
of the SGSs. We find that the of all compounds is
much above the room temperature. The calculated magnetization curve for
MnCoAl as well as the Curie temperature are in very good agreement with
available experimental data. The present study is expected to pave the way for
a deeper understanding of the magnetic properties of the inverse-Heusler-based
SGSs and enhance the interest in these materials for application in spintronic
and magnetoelectronic devices.Comment: Accepted for publ;ication in Physical Review
Ballistic Spin Injection from Fe into ZnSe and GaAs with a (001), (111), and (110) orientation
We present first-principles calculations of ballistic spin injection in
Fe/GaAs and Fe/ZnSe junctions with orientation (001), (111), and (110). We find
that the symmetry mismatch of the Fe minority-spin states with the
semiconductor conduction states can lead to extremely high spin polarization of
the current through the (001) interface for hot and thermal injection
processes. Such a symmetry mismatch does not exist for the (111) and (110)
interfaces, where smaller spin injection efficiencies are found. The presence
of interface states is found to lower the current spin polarization, both with
and without a Schottky barrier. Finally, a higher bias can also affect the spin
injection efficiency.Comment: 12 pages, 18 figure
Introduction to half-metallic Heusler alloys: Electronic Structure and Magnetic Properties
Intermetallic Heusler alloys are amongst the most attractive half-metallic
systems due to the high Curie temperatures and the structural similarity to the
binary semiconductors. In this review we present an overview of the basic
electronic and magnetic properties of both Heusler families: the so-called
half-Heusler alloys like NiMnSb and the the full-Heusler alloys like
CoMnGe. \textit{Ab-initio} results suggest that both the electronic and
magnetic properties in these compounds are intrinsically related to the
appearance of the minority-spin gap. The total spin magnetic moment
scales linearly with the number of the valence electrons , such that
for the full-Heusler and for the half-Heusler alloys,
thus opening the way to engineer new half-metallic alloys with the desired
magnetic properties.Comment: 28 pages, submitted for a special issue of 'Journal of Physics D:
Applied Physics' on Heusler alloy
Half-metallic ferromagnets for magnetic tunnel junctions
Using theoretical arguments, we show that, in order to exploit half-metallic
ferromagnets in tunneling magnetoresistance (TMR) junctions, it is crucial to
eliminate interface states at the Fermi level within the half-metallic gap;
contrary to this, no such problem arises in giant magnetoresistance elements.
Moreover, based on an a priori understanding of the electronic structure, we
propose an antiferromagnetically coupled TMR element, in which interface states
are eliminated, as a paradigm of materials design from first principles. Our
conclusions are supported by ab-initio calculations
Simulation of the enhanced Curie temperature in Mn_5Ge_3C_x compounds
Mn_5Ge_3C_x films with x>0.5 were experimentally shown to exhibit a strongly
enhanced Curie temperature T_C compared to Mn_5Ge_3. In this letter we present
the results of our first principles calculations within Green's function
approach, focusing on the effect of carbon doping on the electronic and
magnetic properties of the Mn_5Ge_3. The calculated exchange coupling constants
revealed an enhancement of the ferromagnetic Mn-Mn interactions mediated by
carbon. The essentially increased T_C in Mn_5Ge_3C is well reproduced in our
Monte Carlo simulations and together with the decrease of the total
magnetisation is found to be predominantly of an electronic nature
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