27,116 research outputs found
An ab-initio study of the electron-phonon coupling within a Cr(001)-surface
It is experimentally well established that the Cr(001)-surface exhibits a
sharp resonance around the Fermi level. However, there is no consensus about
its physical origin. It is proposed to be either due to a single particle dz2
surface state renormalised by electron-phonon coupling or the orbital Kondo
effect involving the degenerate dxz/dyz states. In this work we examine the
electron-phonon coupling of the Cr(001)-surface by means of ab-initio
calculations in the form of density functional perturbation theory. More
precisely, the electron-phonon mass-enhancement factor of the surface layer is
investigated for the 3d states. For the majority and minority spin dz2 surface
states we find values of 0.19 and 0.16. We show that these calculated
electron-phonon mass-enhancement factors are not in agreement with the
experimental data even if we use realistic values for the temperature range and
surface Debye frequency for the fit of the experimental data. More precisely,
then experimentally an electron-phonon mass-enhancement factor of 0.70~0.10 is
obtained, which is not in agreement with our calculated values of 0.19 and
0.16. Therefore, we conclude that the experimentally observed resonance at the
Cr(001)-surface is not due to polaronic effects, but due to electron-electron
correlation effects
Classical and quantum anisotropic Heisenberg antiferromagnets
We study classical and quantum Heisenberg antiferromagnets with exchange
anisotropy of XXZ-type and crystal field single-ion terms of quadratic and
cubic form in a field. The magnets display a variety of phases, including the
spin-flop (or, in the quantum case, spin-liquid) and biconical (corresponding,
in the quantum lattice gas description, to supersolid) phases. Applying
ground-state considerations, Monte Carlo and density matrix renormalization
group methods, the impact of quantum effects and lattice dimension is analysed.
Interesting critical and multicritical behaviour may occur at quantum and
thermal phase transitions.Comment: 13 pages, 14 figures, conferenc
Nonconventional screening of the Coulomb interaction in FexOy clusters: An ab-initio study
From microscopic point-dipole model calculations of the screening of the
Coulomb interaction in non-polar systems by polarizable atoms, it is known that
screening strongly depends on dimensionality. For example, in one dimensional
systems the short range interaction is screened, while the long range
interaction is anti-screened. This anti-screening is also observed in some zero
dimensional structures, i.e. molecular systems. By means of ab-initio
calculations in conjunction with the random-phase approximation (RPA) within
the FLAPW method we study screening of the Coulomb interaction in FexOy
clusters. For completeness these results are compared with their bulk
counterpart magnetite. It appears that the onsite Coulomb interaction is very
well screened both in the clusters and bulk. On the other hand for the
intersite Coulomb interaction the important observation is made that it is
almost contant throughout the clusters, while for the bulk it is almost
completely screened. More precisely and interestingly, in the clusters
anti-screening is observed by means of ab-initio calculations
Magnetic properties of Co doped Nb clusters
From magnetic deflection experiments on isolated Co doped Nb clusters we made
the interesting observation of some clusters being magnetic, while others
appear to be non-magnetic. There are in principle two explanations for this
behavior. Either the local moment at the Co site is completely quenched or it
is screened by the delocalized electrons of the cluster, i.e. the Kondo effect.
In order to reveal the physical origin, we conducted a combined theoretical and
experimental investigation. First, we established the ground state geometry of
the clusters by comparing the experimental vibrational spectra with those
obtained from a density functional theory study. Then, we performed an analyses
based on the Anderson impurity model. It appears that the non-magnetic clusters
are due to a complete quenching of the local Co moment and not due to the Kondo
effect. In addition, the magnetic behavior of the clusters can be understood
from an inspection of their electronic structure. Here magnetism is favored
when the effective hybridization around the chemical potential is small, while
the absence of magnetism is signalled by a large effective hybridization around
the chemical potential.Comment: 14 pages, 8 figure
Non-locality and Medium Effects in the Exclusive Photoproduction of Eta Mesons on Nuclei
A relativistic model for the quasifree exclusive photoproduction of
mesons on nuclei is extended to include both non-local and medium effects. The
reaction is assumed to proceed via the dominant contribution of the
S(1535) resonance. The complicated integrals resulting from the
non-locality are simplified using a modified version of a method given by
Cooper and Maxwell. The non-locality effects are found to affect the magnitude
of the cross section. Some possibilities reflecting the effects of the medium
on the propagation and properties of the intermediate S resonance are
studied. The effects of allowing the S to interact with the medium via
mean field scalar and vector potentials are considered. Both broadening of
width and reduction in mass of the resonance lead to a suppression of the
calculated cross sections.Comment: 19 pages, 7 figure
Ab-initio study of the Coulomb interaction in NbxCo clusters: Strong on-site versus weak non-local screening
By means of ab-initio calculations in conjunction with the random-phase
approximation (RPA) within the full-potential linearized augmented plane wave
method we study the screening of the Coulomb interaction in NbxCo (1<=x<=9)
clusters. In addition, these results are compared with pure bcc Nb bulk. We
find that for all clusters the onsite Coulomb interaction in RPA is strongly
screened whereas the inter-site non-local Coulomb interaction is weakly
screened and for some clusters it is unscreened or even anti-screened. This is
in strong contrast with pure Nb bulk, where the inter-site Coulomb interaction
is almost completely screened. Further, constrained RPA calculations reveal
that the contribution of the Co 3d ! 3d channel to the total screening of the
Co 3d electrons is small. Moreover, we find that both the onsite and inter-site
Coulomb interaction parameters decrease in a reasonable approximation linearly
with the cluster size and for clusters having more than 20 Nb atoms a
transition from 0D to 3D screening is expected to take place
- …