1,282 research outputs found
Ab-initio spin dynamics applied to nanoparticles: canted magnetism of a finite Co chain along a Pt(111) surface step edge
In order to search for the magnetic ground state of surface nanostructures we
extended first principles adiabatic spin dynamics to the case of fully
relativistic electron scattering. Our method relies on a constrained density
functional theory whereby the evolution of the orientations of the spin-moments
results from a semi-classical Landau-Lifshitz equation. This approach is
applied to a study of the ground state of a finite Co chain placed along a step
edge of a Pt(111) surface. As far as the ground state spin orientation is
concerned we obtain excellent agreement with the experiment. Furthermore we
observe noncollinearity of the atom-resolved spin and orbital moments. In terms
of magnetic force theorem calculations we also demonstrate how a reduction of
symmetry leads to the existence of canted magnetic states.Comment: 4 pages, ReVTeX + 3 figures (Encapsulated Postscript), submitted to
PR
Spin-correlations and magnetic structure in an Fe monolayer on 5d transition metal surfaces
We present a detailed first principles study on the magnetic structure of an
Fe monolayer on different surfaces of 5d transition metals. We use the
spin-cluster expansion technique to obtain parameters of a spin model, and
predict the possible magnetic ground state of the studied systems by employing
the mean field approach and in certain cases by spin dynamics calculations. We
point out that the number of shells considered for the isotropic exchange
interactions plays a crucial role in the determination of the magnetic ground
state. In the case of Ta substrate we demonstrate that the out-of-plane
relaxation of the Fe monolayer causes a transition from ferromagnetic to
antiferromagnetic ground state. We examine the relative magnitude of nearest
neighbour Dzyaloshinskii-Moriya (D) and isotropic (J) exchange interactions in
order to get insight into the nature of magnetic pattern formations. For the
Fe/Os(0001) system we calculate a very large D/J ratio, correspondingly, a spin
spiral ground state. We find that, mainly through the leading isotropic
exchange and Dzyaloshinskii-Moriya interactions, the inward layer relaxation
substantially influences the magnetic ordering of the Fe monolayer. For the
Fe/Re(0001) system characterized by large antiferromagnetic interactions we
also determine the chirality of the N\'eel-type ground state.Comment: 15 pages, 8 figures, 2 table
Cluster coherent potential approximation for electronic structure of disordered alloys
We extend the single-site coherent potential approximation (CPA) to include
the effects of non-local disorder correlations (alloy short-range order) on the
electronic structure of random alloy systems. This is achieved by mapping the
original Anderson disorder problem to that of a selfconsistently embedded
cluster. This cluster problem is then solved using the equations of motion
technique. The CPA is recovered for cluster size , and the disorder
averaged density-of-states (DOS) is always positive definite. Various new
features, compared to those observed in CPA, and related to repeated scattering
on pairs of sites, reflecting the effect of SRO are clearly visible in the DOS.
It is explicitly shown that the cluster-CPA method always yields
positive-definite DOS. Anderson localization effects have been investigated
within this approach. In general, we find that Anderson localization sets in
before band splitting occurs, and that increasing partial order drives a
continuous transition from an Anderson insulator to an incoherent metal.Comment: 7 pages, 6 figures. submitted to PR
Light atom quantum oscillations in UC and US
High energy vibrational scattering in the binary systems UC and US is
measured using time-of-flight inelastic neutron scattering. A clear set of
well-defined peaks equally separated in energy is observed in UC, corresponding
to harmonic oscillations of the light C atoms in a cage of heavy U atoms. The
scattering is much weaker in US and only a few oscillator peaks are visible. We
show how the difference between the materials can be understood by considering
the neutron scattering lengths and masses of the lighter atoms. Monte Carlo ray
tracing is used to simulate the scattering, with near quantitative agreement
with the data in UC, and some differences with US. The possibility of observing
anharmonicity and anisotropy in the potentials of the light atoms is
investigated in UC. Overall the observed data is well accounted for by
considering each light atom as a single atom isotropic quantum harmonic
oscillator.Comment: 10 pages, 8 figure
Changing the Magnetic Configurations of Nanoclusters Atom-by-Atom
The Korringa-Kohn-Rostoker Green (KKR) function method for non-collinear
magnetic structures was applied on Mn and Cr ad-clusters deposited on the
Ni(111) surface. By considering various dimers, trimers and tetramers, a large
amount of collinear and non-collinear magnetic structures is obtained.
Typically all compact clusters have very small total moments, while the more
open structures exhibit sizeable total moments, which is a result of the
complex frustration mechanism in these systems. Thus, as the motion of a single
adatom changes the cluster structure from compact to open and vice versa, this
can be considered as a magnetic switch, which via the local exchange field of
the adatom allows to switch the cluster moment on and off, and which might be
useful for future nanosize information storage.Comment: 7 page
Temperature dependent magnetic anisotropy in metallic magnets from an ab-initio electronic structure theory: L1_0-ordered FePt
On the basis of a first-principles, relativistic electronic structure theory
of finite temperature metallic magnetism, we investigate the variation of
magnetic anisotropy, K, with magnetisation, M, in metallic ferromagnets. We
apply the theory to the high magnetic anisotropy material, L1_0-ordered FePt,
and find its uniaxial K consistent with a magnetic easy axis perpendicular to
the Fe/Pt layering for all M and to be proportional to M^2 for a broad range of
values of M. For small M, near the Curie temperature, the calculations pick out
the easy axis for the onset of magnetic order. Our results are in good
agreement with recent experimental measurements on this important magnetic
material.Comment: 4 pages, 2 figure
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