133 research outputs found
Reversible enhancement of the magnetism of ultrathin Co films by H adsorption
By means of ab initio calculations, we have investigated the effect of H
adsorption in the structural, electronic and magnetic properties of ultrathin
Co films on Ru(0001). Our calculations predict that H occupies hollow sites
preserving the two-dimensional 3-fold symmetry. The formation of a complete H
overlayer leads to a very stable surface with strong H-Co bonds. H tends to
suppress surface features, in particular, the enhancement of the magnetic
moments of the bare film. The H-induced effects are mostly confined to the Co
atoms bonded to H, independent of the H coverage or of the thickness and the
structure of the Co film. However, for partial H coverages a significant
increase occurs in the magnetic moment for the surface Co atoms not bonded to
H, leading to a net enhancement of surface magnetism.Comment: 6 pages, 4 figures, 3 table
Effect of spin-orbit interaction on a magnetic impurity in the vicinity of a surface
We propose a new mechanism for surface-induced magnetic anisotropy to explain
the thickness-dependence of the Kondo resistivity of thin films of dilute
magnetic alloys. The surface anisotropy energy, generated by spin-orbit
coupling on the magnetic impurity itself, is an oscillating function of the
distance d from the surface and decays as 1/d^2. Numerical estimates based on
simple models suggest that this mechanism, unlike its alternatives, gives rise
to an effect of the desired order of magnitude.Comment: 4 pages, 4 figure
David Berry
Topics covered are meeting his spouse Susan Merritt, Class of 1975, close faculty mentors, athletics and campus traditions. Mr. Berry also speaks frankly about his experiences at IWU as a person of faith
Spin-polarized surface states close to adatoms on Cu(111)
We present a theoretical study of surface states close to 3d transition metal
adatoms (Cr, Mn, Fe, Co, Ni and Cu) on a Cu(111) surface in terms of an
embedding technique using the fully relativistic Korringa-Kohn-Rostoker method.
For each of the adatoms we found resonances in the s-like states to be
attributed to a localization of the surface states in the presence of an
impurity. We studied the change of the s-like densities of states in the
vicinity of the surface state band-edge due to scattering effects mediated via
the adatom's d-orbitals. The obtained results show that a magnetic impurity
causes spin-polarization of the surface states. In particular, the long-range
oscillations of the spin-polarized s-like density of states around an Fe adatom
are demonstrated.Comment: 5 pages, 5 figures, submitted to PR
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
Numerically improved computational scheme for the optical conductivity tensor in layered systems
The contour integration technique applied to calculate the optical
conductivity tensor at finite temperatures in the case of layered systems
within the framework of the spin-polarized relativistic screened
Korringa-Kohn-Rostoker band structure method is improved from the computational
point of view by applying the Gauss-Konrod quadrature for the integrals along
the different parts of the contour and by designing a cumulative special points
scheme for two-dimensional Brillouin zone integrals corresponding to cubic
systems.Comment: 17 pages, LaTeX + 4 figures (Encapsulated PostScript), submitted to
J. Phys.: Condensed Matter (19 Sept. 2000
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
Ab-initio calculation of Kerr spectra for semi-infinite systems including multiple reflections and optical interferences
Based on Luttinger's formulation the complex optical conductivity tensor is
calculated within the framework of the spin-polarized relativistic screened
Korringa-Kohn-Rostoker method for layered systems by means of a contour
integration technique. For polar geometry and normal incidence ab-initio Kerr
spectra of multilayer systems are then obtained by including via a 2x2 matrix
technique all multiple reflections between layers and optical interferences in
the layers. Applications to Co|Pt5 and Pt3|Co|Pt5 on the top of a semi-infinite
fcc-Pt(111) bulk substrate show good qualitative agreement with the
experimental spectra, but differ from those obtained by applying the commonly
used two-media approach.Comment: 32 pages (LaTeX), 5 figures (Encapsulated PostScript), submitted to
Phys. Rev.
Magnetism of Gadolinium: A First-Principles Perspective
By calculating the spectral density of states in the ferromagnetic ground state and in the high temperature paramagnetic phase we provide the first concise study of finite temperature effects on the electronic structure of the bulk and the surface of gadolinium metal. The variation of calculated spectral properties of the Fermi surface and the density of states in the bulk and at the surface are in good agreement with recent photoemission experiments performed in both ferromagnetic and paramagnetic phases. In the paramagnetic state we find vanishing spin splitting of the conduction band, but finite local spin moments both in bulk and at the surface. We clearly demonstrate that the formation of these local spin moments in the conduction band is due to the asymmetry of the density of states in the two spin channels, suggesting a complex, non-Stoner behavior. We, therefore, suggest that the vanishing or nearly vanishing spin splitting of spectral features cannot be used as an indicator for Stoner-like magnetism. © 2015 American Physical Society
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