80 research outputs found
Energetics, forces, and quantized conductance in jellium modeled metallic nanowires
Energetics and quantized conductance in jellium modeled nanowires are
investigated using the local density functional based shell correction method,
extending our previous study of uniform in shape wires [C. Yannouleas and U.
Landman, J. Phys. Chem. B 101, 5780 (1997)] to wires containing a variable
shaped constricted region. The energetics of the wire (sodium) as a function of
the length of the volume conserving, adiabatically shaped constriction leads to
formation of self selecting magic wire configurations. The variations in the
energy result in oscillations in the force required to elongate the wire and
are directly correlated with the stepwise variations of the conductance of the
nanowire in units of 2e^2/h. The oscillatory patterns in the energetics and
forces, and the correlated stepwise variation in the conductance are shown,
numerically and through a semiclassical analysis, to be dominated by the
quantized spectrum of the transverse states at the narrowmost part of the
constriction in the wire.Comment: Latex/Revtex, 11 pages with 5 Postscript figure
Reversed anisotropies and thermal contraction of FCC (110) surfaces
The observed anisotropies of surface vibrations for unreconstructed FCC metal
(110) surfaces are often reversed from the "common sense" expectation. The
source of these reversals is investigated by performing ab initio density
functional theory calculations to obtain the surface force constant tensors for
Ag(110), Cu(110) and Al(110). The most striking result is a large enhancement
in the coupling between the first and third layers of the relaxed surface,
which strongly reduces the amplitude of out-of-plane vibrations of atoms in the
first layer. This also provides a simple explanation for the thermal
contraction of interlayer distances. Both the anisotropies and the thermal
contraction arise primarily as a result of the bond topology, with all three
(110) surfaces showing similar behavior.Comment: 13 pages, in revtex format, plus 1 postscript figur
Transition from tunneling to direct contact in tungsten nanojunctions
We apply the mechanically controllable break junctions technique to
investigate the transition from tunneling to direct contact in tungsten. This
transition is quite different from that of other metals and is determined by
the local electronic properties of the tungsten surface and the relief of the
electrodes at the point of their closest proximity. The conductance traces show
a rich variety of patterns from the avalanche-like jump to a mesoscopic contact
to the completely smooth transition between direct contact and tunneling. Due
to the occasional absence of an adhesive jump the conductance of the contact
can be continuously monitored at ultra-small electrode separations. The
conductance histograms of tungsten are either featureless or show two distinct
peaks related to the sequential opening of spatially separated groups of
conductance channels. The role of surface states of tungsten and their
contribution to the junction conductance at sub-Angstrom electrode separations
are discussed.Comment: 6 pages, 6 figure
Atomistic Studies of Defect Nucleation during Nanoindentation of Au (001)
Atomistic studies are carried out to investigate the formation and evolution
of defects during nanoindentation of a gold crystal. The results in this
theoretical study complement the experimental investigations [J. D. Kiely and
J. E. Houston, Phys. Rev. B, v57, 12588 (1998)] extremely well. The defects are
produced by a three step mechanism involving nucleation, glide and reaction of
Shockley partials on the {111} slip planes noncoplanar with the indented
surface. We have observed that slip is in the directions along which the
resolved shear stress has reached the critical value of approximately 2 GPa.
The first yield occurs when the shear stresses reach this critical value on all
the {111} planes involved in the formation of the defect. The phenomenon of
strain hardening is observed due to the sessile stair-rods produced by the
zipping of the partials. The dislocation locks produced during the second yield
give rise to permanent deformation after retraction.Comment: 11 pages, 13 figures, submitted to Physical Review
On the statistical significance of the conductance quantization
Recent experiments on atomic-scale metallic contacts have shown that the
quantization of the conductance appears clearly only after the average of the
experimental results. Motivated by these results we have analyzed a simplified
model system in which a narrow neck is randomly coupled to wide ideal leads,
both in absence and presence of time reversal invariance. Based on Random
Matrix Theory we study analytically the probability distribution for the
conductance of such system. As the width of the leads increases the
distribution for the conductance becomes sharply peaked close to an integer
multiple of the quantum of conductance. Our results suggest a possible
statistical origin of conductance quantization in atomic-scale metallic
contacts.Comment: 4 pages, Tex and 3 figures. To be published in PR
Structure of aluminum atomic chains
First-principles density functional calculations reveal that aluminum can
form planar chains in zigzag and ladder structures. The most stable one has
equilateral triangular geometry with four nearest neighbors; the other stable
zigzag structure has wide bond angle and allows for two nearest neighbors. An
intermediary structure has the ladder geometry and is formed by two strands.
All these planar geometries are, however, more favored energetically than the
linear chain. We found that by going from bulk to a chain the character of
bonding changes and acquires directionality. The conductance of zigzag and
linear chains is 4e^2/h under ideal ballistic conditions.Comment: modified detailed version, one new structure added, 4 figures,
modified figure1, 1 tabl
Formation and control of electron molecules in artificial atoms: Impurity and magnetic-field effects
Interelectron interactions and correlations in quantum dots can lead to
spontaneous symmetry breaking of the self-consistent mean field resulting in
formation of Wigner molecules. With the use of spin-and-space unrestricted
Hartree-Fock (sS-UHF) calculations, such symmetry breaking is discussed for
field-free conditions, as well as under the influence of an external magnetic
field. Using as paradigms impurity-doped (as well as the limiting case of
clean) two-electron quantum dots (which are analogs to helium-like atoms), it
is shown that the interplay between the interelectron repulsion and the
electronic zero-point kinetic energy leads, for a broad range of impurity
parameters, to formation of a singlet ground-state electron molecule,
reminiscent of the molecular picture of doubly-excited helium. Comparative
analysis of the conditional probability distributions for the sS-UHF and the
exact solutions for the ground state of two interacting electrons in a clean
parabolic quantum dot reveals that both of them describe formation of an
electron molecule with similar characteristics. The self-consistent field
associated with the triplet excited state of the two-electron quantum dot
(clean as well as impurity-doped) exhibits symmetry breaking of the Jahn-Teller
type, similar to that underlying formation of nonspherical open-shell nuclei
and metal clusters. Furthermore, impurity and/or magnetic-field effects can be
used to achieve controlled manipulation of the formation and pinning of the
discrete orientations of the Wigner molecules. Impurity effects are futher
illustrated for the case of a quantum dot with more than two electrons.Comment: Latex/Revtex, 10 pages with 4 gif figures. Small changes to explain
the difference between Wigner and Jahn-Teller electron molecules. A complete
version of the paper with high quality figures inside the text is available
at http://shale.physics.gatech.edu/~costas/qdhelium.html For related papers,
see http://www.prism.gatech.edu/~ph274c
Group theoretical analysis of symmetry breaking in two-dimensional quantum dots
We present a group theoretical study of the symmetry-broken unrestricted
Hartree-Fock orbitals and electron densities in the case of a two-dimensional
N-electron single quantum dot (with and without an external magnetic field).
The breaking of rotational symmetry results in canonical orbitals that (1) are
associated with the eigenvectors of a Hueckel hamiltonian having sites at the
positions determined by the equilibrium molecular configuration of the
classical N-electron problem, and (2) transform according to the irreducible
representations of the point group specified by the discrete symmetries of this
classical molecular configuration. Through restoration of the total-spin and
rotational symmetries via projection techniques, we show that the point-group
discrete symmetry of the unrestricted Hartree-Fock wave function underlies the
appearance of magic angular momenta (familiar from exact-diagonalization
studies) in the excitation spectra of the quantum dot. Furthermore, this
two-step symmetry-breaking/symmetry-restoration method accurately describes the
energy spectra associated with the magic angular momenta.Comment: A section VI.B entitled "Quantitative description of the lowest
rotational band" has been added. 16 pages. Revtex with 10 EPS figures. A
version of the manuscript with high quality figures is available at
http://calcite.physics.gatech.edu/~costas/uhf_group.html For related papers,
see http://www.prism.gatech.edu/~ph274c
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