96 research outputs found
Collinear versus non-collinear magnetic order in Pd atomic clusters: ab-initio calculations
We present a thorough theoretical assessment of the stability of
non-collinear spin arrangements in small palladium clusters. We generally find
that ferromagnetic order is always preferred, but that antiferromagnetic and
non-collinear configurations of different sorts exist and compete for the first
excited isomers. We also show that the ground state is insensitive to the
choice of atomic configuration for the pseudopotential used and to the
approximation taken for the exchange and correlation potential. Moreover, the
existence and relative stability of the different excited configurations also
depends weakly on the approximations employed. These results provide strong
evidence on the transferability of pseudopotential and exchange and correlation
functionals for palladium clusters as opposed to the situation found for the
bulk phases of palladium.Comment: 5 pages, 4 figure
Exact thermodynamics of a planar array of Ginzburg-Landau chains with nn and nnn interactions
The exact expression of the free energy of a planar array of a
Ginzburg-Landau chains with nn and nnn interaction is obtained. The critical
behaviour of the specific heat is not qualitatively modified by taking into
account the nnn interaction
Structural and energetic properties of nickel clusters:
The four most stable structures of Ni clusters with from 2 to 150
have been determined using a combination of the embedded-atom method in the
version of Daw, Baskes and Foiles, the {\it variable metric/quasi-Newton}
method, and our own {\it Aufbau/Abbau} method. A systematic study of
energetics, structure, growth, and stability of also larger clusters has been
carried through without more or less severe assumptions on the initial
geometries in the structure optimization, on the symmetry, or on bond lengths.
It is shown that cluster growth is predominantly icosahedral with of
{\it fcc}, {\it tetrahedral} and {\it decahedral} growth. For the first time in
unbiased computations it is found that Ni is the multilayer (third
Mackay) icosahedron. Further, we point to an enhanced ability of {\it fcc}
clusters to compete with the icosahedral and decahedral structures in the
vicinity of N=79. In addition, it is shown that conversion from the {\it
hcp}/anti-Mackay kind of icosahedral growth to the {\it fcc}/Mackay one occurs
within a transition layer including several cluster sizes. Moreover, we present
and apply different analytical tools in studying structural and energetic
properties of such a large class of clusters. These include means for
identifying the overall shape, the occurrence of atomic shells, the similarity
of the clusters with, e.g., fragments of the {\it fcc} crystal or of a large
icosahedral cluster, and a way of analysing whether the -atom cluster can be
considered constructed from the -atom one by adding an extra atom. In
addition, we compare in detail with results from chemical-probe experiment.
Maybe the most central result is that first for clusters with above 80
general trends can be identified.Comment: 37 pages, 11 figure
Theory for the reduction of products of spin operators
In this study we show that the sum of the powers of arbitrary products of
quantum spin operators such as can be reduced by one
unit, if this sum is equal to 2S+1, S being the spin quantum number. We
emphasize that by a repeated application of this procedure \em all \em
arbitrary spin operator products with a sum of powers larger than 2S can be
replaced by a combination of spin operators with a maximum sum of powers not
larger than 2S. This transformation is exact. All spin operators must belong to
the same lattice site. By use of this procedure the consideration of single-ion
anisotropies and the investigation of the magnetic reorientation within a
Green's function theory are facilitated. Furthermore, it may be useful for the
study of time dependent magnetic properties within the ultrashort (fsec) time
domain.Comment: 11 pages, 1 table, uses rotatin
Hybrid density functional study of small Rh-n (n=2-15) clusters
The physical properties of small rhodium clusters, Rh-n, have been in debate due to the shortcomings of density functional theory (DFT). To help in the solution of those problems, we obtained a set of putative lowest energy structures for small Rh-n (n = 2-15) clusters employing hybrid-DFT and the generalized gradient approximation (GGA). For n = 2-6, both hybrid and GGA functionals yield similar ground-state structures (compact), however, hybrid favors compact structures for n = 7-15, while GGA favors open structures based on simple cubic motifs. Thus, experimental results are crucial to indicate the correct ground-state structures, however, we found that a unique set of structures (compact or open) is unable to explain all available experimental data. For example, the GGA structures (open) yield total magnetic moments in excellent agreement with experimental data, while hybrid structures (compact) have larger magnetic moments compared with experiments due to the increased localization of the 4d states. Thus, we would conclude that GGA provides a better description of the Rh-n clusters, however, a recent experimental-theoretical study [ Harding et al., J. Chem. Phys. 133, 214304 (2010)] found that only compact structures are able to explain experimental vibrational data, while open structures cannot. Therefore, it indicates that the study of Rh-n clusters is a challenging problem and further experimental studies are required to help in the solution of this conundrum, as well as a better description of the exchange and correlation effects on the Rh n clusters using theoretical methods such as the quantum Monte Carlo method.SEP-PROMEP, MexicoSEPPROMEP, MexicoCONACyT, Mexico [162651]CONACYT, MexicoMECD [SAB2011-0024]MECDSao Paulo Science Foundation (FAPESP)Sao Paulo Science Foundation (FAPESP)CAPESCAPE
Ising cubes with enhanced surface couplings
Using Monte Carlo techniques, Ising cubes with ferromagnetic nearest-neighbor
interactions and enhanced couplings between surface spins are studied. In
particular, at the surface transition, the corner magnetization shows
non-universal, coupling-dependent critical behavior in the thermodynamic limit.
Results on the critical exponent of the corner magnetization are compared to
previous findings on two-dimensional Ising models with three intersecting
defect lines.Comment: 4 pages, 2 figures included, submitted to Phys. Rev.
Vibrational Properties of Nanoscale Materials: From Nanoparticles to Nanocrystalline Materials
The vibrational density of states (VDOS) of nanoclusters and nanocrystalline
materials are derived from molecular-dynamics simulations using empirical
tight-binding potentials. The results show that the VDOS inside nanoclusters
can be understood as that of the corresponding bulk system compressed by the
capillary pressure. At the surface of the nanoparticles the VDOS exhibits a
strong enhancement at low energies and shows structures similar to that found
near flat crystalline surfaces. For the nanocrystalline materials an increased
VDOS is found at high and low phonon energies, in agreement with experimental
findings. The individual VDOS contributions from the grain centers, grain
boundaries, and internal surfaces show that, in the nanocrystalline materials,
the VDOS enhancements are mainly caused by the grain-boundary contributions and
that surface atoms play only a minor role. Although capillary pressures are
also present inside the grains of nanocrystalline materials, their effect on
the VDOS is different than in the cluster case which is probably due to the
inter-grain coupling of the modes via the grain-boundaries.Comment: 10 pages, 7 figures, accepted for publication in Phys. Rev.
Noncollinear magnetic ordering in small Chromium Clusters
We investigate noncollinear effects in antiferromagnetically coupled clusters
using the general, rotationally invariant form of local spin-density theory.
The coupling to the electronic degrees of freedom is treated with relativistic
non-local pseudopotentials and the ionic structure is optimized by Monte-Carlo
techniques. We find that small chromium clusters (N \le 13) strongly favor
noncollinear configurations of their local magnetic moments due to frustration.
This effect is associated with a significantly lower total magnetization of the
noncollinear ground states, ameliorating the disagreement between Stern-Gerlach
measurements and previous collinear calculations for Cr_{12} and Cr_{13}. Our
results further suggest that the trend to noncollinear configurations might be
a feature common to most antiferromagnetic clusters.Comment: 9 pages, RevTeX plus .eps/.ps figure
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