490 research outputs found
Formation and Evolution of Single Molecule Junctions
We analyze the formation and evolution statistics of single molecule
junctions bonded to gold electrodes using amine, methyl sulfide and dimethyl
phosphine link groups by measuring conductance as a function of junction
elongation. For each link, maximum elongation and formation probability
increase with molecular length, strongly suggesting that processes other than
just metal-molecule bond breakage play a key role in junction evolution under
stress. Density functional theory calculations of adiabatic trajectories show
sequences of atomic-scale changes in junction structure, including shifts in
attachment point, that account for the long conductance plateau lengths
observed.Comment: 10 pages, 4 figures, submitte
Ab-initio Molecular Dynamics study of electronic and optical properties of silicon quantum wires: Orientational Effects
We analyze the influence of spatial orientation on the optical response of
hydrogenated silicon quantum wires. The results are relevant for the
interpretation of the optical properties of light emitting porous silicon. We
study (111)-oriented wires and compare the present results with those
previously obtained within the same theoretical framework for (001)-oriented
wires [F. Buda {\it et al.}, {\it Phys. Rev. Lett.} {\bf 69}, 1272, (1992)]. In
analogy with the (001)-oriented wires and at variance with crystalline bulk
silicon, we find that the (111)-oriented wires exhibit a direct gap at whose value is largely enhanced with respect to that found in bulk
silicon because of quantum confinement effects. The imaginary part of the
dielectric function, for the external field polarized in the direction of the
axis of the wires, shows features that, while being qualitatively similar to
those observed for the (001) wires, are not present in the bulk. The main
conclusion which emerges from the present study is that, if wires a few
nanometers large are present in the porous material, they are
optically active independently of their specific orientation.Comment: 14 pages (plus 6 figures), Revte
Density-relaxation part of the self energy
A comment is made on the large-cluster limit of the self-energy correction for the quasiparticle energy gap in silicon clusters presented by Serdar Ogut, James R. Chelikowsky and Steven G. Louie in Phys. Rev. Lett. 79, 1770 (1997)
Systematic vertex corrections through iterative solution of Hedin's equations beyond the it GW approximation
We present a general procedure for obtaining progressively more accurate functional expressions for the electron self-energy by iterative solution of Hedin's coupled equations. The iterative process starting from Hartree theory, which gives rise to the GW approximation, is continued further, and an explicit formula for the vertex function from the second full cycle is given. Calculated excitation energies for a Hubbard Hamiltonian demonstrate the convergence of the iterative process and provide further strong justification for the GW approximation
Image states in metal clusters
The existence of image states in small clusters is shown, using a quantum-mechanical many-body approach. We present image state energies and wave functions for spherical jellium clusters up to 186 atoms, calculated in the GW approximation, where G is the Green's function and W is the dynamically screened Coulomb interaction, which by construction contains the dynamic long-range correlation effects that give rise to image effects. In addition, we find that image states are also subject to quantum confinement. To extrapolate our investigations to clusters in the mesoscopic size range, we propose a semiclassical model potential, which we test against our full GW results
Magnetic and Metal-Insulator Transitions through Bandwidth Control in Two-Dimensional Hubbard Models with Nearest and Next-Nearest Neighbor Transfers
Numerical studies on Mott transitions caused by the control of the ratio
between bandwidth and electron-electron interaction () are reported. By
using the recently proposed path-integral renormalization group(PIRG)
algorithm, physical properties near the transitions in the ground state of
two-dimensional half-filled models with the nearest and the next-nearest
neighbor transfers ( and , respectively) are studied as a prototype of
geometrically frustrated system. The nature of the bandwidth-control
transitions shows sharp contrast with that of the filling-control transitions:
First, the metal-insulator and magnetic transitions are separated each other
and the metal-insulator (MI) transition occurs at smaller , although the
both transition interactions increase with increasing . Both
transitions do not contradict the first-order transitions for smaller
while the MI transitions become continuous type accompanied by emergence of
{\it unusual metallic phase} near the transition for large . A
nonmagnetic insulator phase is stabilized between MI and AF transitions. The
region of the nonmagnetic insulator becomes wider with increasing . The
phase diagram naturally connects two qualitatively different limits, namely the
Hartree-Fock results at small and speculations in the strong coupling
Heisenberg limit.Comment: 30 pages including 20 figure
Spin-ladders with spin gaps: A description of a class of cuprates
We investigate the magnetic properties of the Cu-O planes in stoichiometric
SrCuO (n=3,5,7,...) which consist of CuO double chains
periodically intergrown within the CuO planes. The double chains break up
the two-dimensional antiferromagnetic planes into Heisenberg spin ladders with
rungs and legs and described by
the usual antiferromagnetic coupling J inside each ladder and a weak and
frustrated interladder coupling J. The resulting lattice is a new
two-dimensional trellis lattice. We first examine the spin excitation spectra
of isolated quasi one dimensional Heisenberg ladders which exhibit a gapless
spectra when is even and is odd ( corresponding to n=5,9,...) and a
gapped spectra when is odd and is even (corresponding to
n=3,7,...). We use the bond operator representation of quantum
spins in a mean field treatment with self-energy corrections and obtain a spin
gap of for the simplest single rung ladder (n=3), in
agreement with numerical estimates.Comment: 21 pages, 5 figures upon request, REVTEX, ETH-TH/93-3
Numerical study of a superconductor-insulator transition in a half-filled Hubbard chain with distant transfers
The ground state of a one-dimensional Hubbard model having the next-nearest
neighbor hopping (t') as well as the nearest-neighbor one (t) is numerically
investigated at half-filling. A quantum Monte Carlo result shows a slowly
decaying pairing correlation for a sizeable interaction strength ,
while the system is shown to become insulating for yet larger
from a direct evaluation of the charge gap with the density-matrix
renormalization group method. The results are consistent with Fabrizio's recent
weak-coupling theory which suggests a transition from a superconductor into an
insulator at a finite U.Comment: 4 pages, RevTeX, uses epsf.sty and multicol.st
Electronic and Magnetic Structure of LaCuO
The recently-discovered ``ladder'' compound LaCuO has been found to
admit hole doping without altering its structure of coupled copper oxide
ladders. While susceptibility measurements on the parent compound suggest a
spin gap and a spin-liquid state, NMR results indicate magnetic order at low
temperatures. These seemingly contradictory results may be reconciled if in
fact the magnetic state is near the crossover from spin liquid to
antiferromagnet, and we investigate this possibility. From a tight-binding fit
to the valence LDA bandstructure, we deduce that the strength of the
interladder hopping term is approximately half that of intraladder hopping,
showing that the material is three-dimensional in character. A mean-field
treatment of the insulating magnetic state gives a spin-liquid phase whose spin
gap decreases with increasing interladder coupling, vanishing (signalling a
transition to the ordered phase) at a value somewhat below that obtained for
LaCuO. The introduction of an on-site repulsion term, , to the band
scheme causes a transition to an antiferromagnetic insulator for rather small
but finite values of , reflecting the predominance of (one-dimensional)
ladder behavior, and an absence of any special nesting features.Comment: 8 pages + 5 figure
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