89 research outputs found
Tuning the magnetism of ordered and disordered strongly-correlated electron nanoclusters
Recently, there has been a resurgence of intense experimental and theoretical
interest on the Kondo physics of nanoscopic and mesoscopic systems due to the
possibility of making experiments in extremely small samples. We have carried
out exact diagonalization calculations to study the effect of energy spacing
in the conduction band states, hybridization, number of electrons, and
disorder on the ground-state and thermal properties of strongly-correlated
electron nanoclusters. For the ordered systems, the calculations reveal for the
first time that tunes the interplay between the {\it local} Kondo and
{\it non local} RKKY interactions, giving rise to a "Doniach phase diagram" for
the nanocluster with regions of prevailing Kondo or RKKY correlations. The
interplay of and disorder gives rise to a versus
concentration T=0 phase diagram very rich in structure. The parity of the total
number of electrons alters the competition between the Kondo and RKKY
correlations. The local Kondo temperatures, , and RKKY interactions depend
strongly on the local environment and are overall {\it enhanced} by disorder,
in contrast to the hypothesis of ``Kondo disorder'' single-impurity models.
This interplay may be relevant to experimental realizations of small rings or
quantum dots with tunable magnetic properties.Comment: 10 pages, 13 figures, to appear in Physics of Spin in Solids:
Materials, Methods, and Applications, (2004
Ab initio transport results for strongly correlated fermions
Quantum transport of strongly correlated fermions is of central interest in
condensed matter physics. Here, we present first-principle nonequilibrium Green
functions results using -matrix selfenergies for finite Hubbard clusters of
dimension . We compute the expansion dynamics following a potential
quench and predict its dependence on the interaction strength and particle
number. We discover a universal scaling, allowing an extrapolation to
infinite-size systems, which shows excellent agreement with recent cold atom
diffusion experiments [Schneider et al., Nat. Phys. 8, 213 (2012)]
Density Functional Theory of the Hubbard-Holstein Model
We present a density functional theory (DFT) for lattice models with local
electron-electron (e-e) and electron-phonon (e-ph) interactions.
Exchange-correlation potentials are derived via dynamical mean field theory for
the infinite-dimensional Bethe lattice, and analytically for an isolated
Hubbard-Holstein site. These potentials exhibit discontinuities as a function
of the density, which depend on the relative strength of the e-e and e-ph
interactions. By comparing to exact benchmarks, we show that the DFT formalism
gives a good description of the linear conductance and real-time dynamics.Comment: 5 pages, 3 figures, supplemental material provided as pd
Nonequilibrium Green's functions and atom-surface dynamics: Simple views from a simple model system
We employ Non-equilibrium Green's functions (NEGF) to describe the real-time
dynamics of an adsorbate-surface model system exposed to ultrafast laser
pulses. For a finite number of electronic orbitals, the system is solved
exactly and within different levels of approximation. Specifically i) the full
exact quantum mechanical solution for electron and nuclear degrees of freedom
is used to benchmark ii) the Ehrenfest approximation (EA) for the nuclei, with
the electron dynamics still treated exactly. Then, using the EA, electronic
correlations are treated with NEGF within iii) 2nd Born and with iv) a recently
introduced hybrid scheme, which mixes 2nd Born self-energies with
non-perturbative, local exchange-correlation potentials of Density Functional
Theory (DFT). Finally, the effect of a semi-infinite substrate is considered:
we observe that a macroscopic number of de-excitation channels can hinder
desorption. While very preliminary in character and based on a simple and
rather specific model system, our results clearly illustrate the large
potential of NEGF to investigate atomic desorption, and more generally, the non
equilibrium dynamics of material surfaces subject to ultrafast laser fields.Comment: 10 pages, 5 figure
Nonequilibrium Kondo-vs-RKKY Scenarios in Nanoclusters
Ultrafast manipulations of magnetic phases are eliciting increasing attention
from the scientific community, because potentially relevant to the
understanding of nonequilibrium phase transitions and to novel technologies.
Here, we focus on manipulations applied to magnetic impurities in metallic
hosts. By considering small nanoring geometries, we show how currents can
induce a dynamical switching between different types of exchange interactions
in these systems. Our work thus opens a study window on nonequilibrium
Doniach's magnetic phase diagrams, and time-dependent Kondo-vs-RKKY scenarios.Comment: 6 pages, 5 figures, to appear in EP
On the ab initio calculation of CVV Auger spectra in closed-shell systems
We propose an ab initio method to evaluate the core-valence-valence (CVV)
Auger spectrum of systems with filled valence bands. The method is based on the
Cini-Sawatzky theory, and aims at estimating the parameters by first-principles
calculations in the framework of density-functional theory (DFT). Photoemission
energies and the interaction energy for the two holes in the final state are
evaluated by performing DFT simulations for the system with varied population
of electronic levels. Transition matrix elements are taken from atomic results.
The approach takes into account the non-sphericity of the density of states of
the emitting atom, spin-orbit interaction in core and valence, and non
quadratic terms in the total energy expansion with respect to fractional
occupation numbers. It is tested on two benchmark systems, Zn and Cu metals,
leading in both cases to L23M45M45 Auger peaks within 2 eV from the
experimental ones. Detailed analysis is presented on the relative weight of the
various contributions considered in our method, providing the basis for future
development. Especially problematic is the evaluation of the hole-hole
interaction for systems with broad valence bands: our method underestimates its
value in Cu, while we obtain excellent results for this quantity in Zn.Comment: 20 pages, 5 figures, 4 table
Three-Body and One-Body Channels of the Auger Core-Valence-Valence decay: Simplified Approach
We propose a computationally simple model of Auger and APECS line shapes from
open-band solids. Part of the intensity comes from the decay of unscreened
core-holes and is obtained by the two-body Green's function ,
as in the case of filled bands. The rest of the intensity arises from screened
core-holes and is derived using a variational description of the relaxed ground
state; this involves the two-holes-one-electron propagator , which
also contains one-hole contributions. For many transition metals, the two-hole
Green's function can be well described by the Ladder
Approximation, but the three-body Green's function poses serious further
problems. To calculate , treating electrons and holes on equal
footing, we propose a practical approach to sum the series to all orders. We
achieve that by formally rewriting the problem in terms of a fictitious
three-body interaction. Our method grants non-negative densities of states,
explains the apparent negative-U behavior of the spectra of early transition
metals and interpolates well between weak and strong coupling, as we
demonstrate by test model calculations.Comment: AMS-LaTeX file, 23 pages, 8 eps and 3 ps figures embedded in the text
with epsfig.sty and float.sty, submitted to Phys. Rev.
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