605 research outputs found
Mapping the magnetic exchange interactions from first principles: Anisotropy anomaly and application to Fe, Ni, and Co
Mapping the magnetic exchange interactions from model Hamiltonian to density
functional theory is a crucial step in multi-scale modeling calculations.
Considering the usual magnetic force theorem but with arbitrary rotational
angles of the spin moments, a spurious anisotropy in the standard mapping
procedure is shown to occur provided by bilinear-like contributions of high
order spin interactions. The evaluation of this anisotropy gives a hint on the
strength of non-bilinear terms characterizing the system under investigation.Comment: 11 pages, 1 figur
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
Ballistic Spin Injection and Detection in Fe/Semiconductor/Fe Junctions
We present {\it ab initio} calculations of the spin-dependent electronic
transport in Fe/GaAs/Fe and Fe/ZnSe/Fe (001) junctions simulating the situation
of a spin-injection experiment. We follow a ballistic Landauer-B\"uttiker
approach for the calculation of the spin-dependent dc conductance in the
linear-responce regime, in the limit of zero temperature. We show that the bulk
band structure of the leads and of the semiconductor, and even more the
electronic structure of a clean and abrupt interface, are responsible for a
current polarisation and a magnetoresistance ratio of almost the ideal 100%, if
the transport is ballistic. In particular we study the significance of the
transmission resonances caused by the presence of two interfaces.Comment: 13 pages, 9 figure
Surface state scattering by adatoms on noble metals
When surface state electrons scatter at perturbations, such as magnetic or
nonmagnetic adatoms or clusters on surfaces, an electronic resonance, localized
at the adatom site, can develop below the bottom of the surface state band for
both spin channels. In the case of adatoms, these states have been found very
recently in scanning tunneling spectroscopy experiments\cite{limot,olsson} for
the Cu(111) and Ag(111) surfaces. Motivated by these experiments, we carried
out a systematic theoretical investigation of the electronic structure of these
surface states in the presence of magnetic and non-magnetic atoms on Cu(111).
We found that Ca and all 3 adatoms lead to a split-off state at the bottom
of the surface band which is, however, not seen for the elements Ga and
Ge. The situation is completely reversed if the impurities are embedded in the
surface: Ga and Ge are able to produce a split-off state whereas the 3
impurities do not. The resonance arises from the s-state of the impurities and
is explained in terms of strength and interaction nature (attraction or
repulsion) of the perturbing potential.Comment: 6 pages, 5 figure
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
RKKY-like contributions to the magnetic anisotropy energy: 3d adatoms on Pt(111) surface
The magnetic anisotropy energy defines the energy barrier that stabilizes a
magnetic moment. Utilizing density functional theory based simulations and
analytical formulations, we establish that this barrier is strongly modified by
long-range contributions very similar to Frieden oscillations and
Rudermann-Kittel-Kasuya-Yosida interactions. Thus, oscillations are expected
and observed, with different decaying factors and highly anisotropic in
realistic materials, which can switch non-trivially the sign of the magnetic
anisotropy energy. This behavior is general and for illustration we address
transition metals adatoms, Cr, Mn, Fe and Co deposited on Pt(111) surface. We
explain in particular the mechanisms leading to the strong site-dependence of
the magnetic anisotropy energy observed for Fe adatoms on Pt(111) surface as
revealed previously via first-principles based simulations and inelastic
scanning tunneling spectroscopy (A. A. Khajetoorians et al. Phys. Rev. Lett.
111, 157204 (2013)). The same mechanisms are probably active for the
site-dependence of the magnetic anisotropy energy obtained for Fe adatoms on Pd
or Rh(111) surfaces and for Co adatoms on Rh(111) surface (P. Blonski et al.
Phys. Rev. B 81, 104426 (2010)).Comment: published manuscript with additional figures and comment
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