3,617 research outputs found
Non-adiabatic Josephson Dynamics in Junctions with in-Gap Quasiparticles
Conventional models of Josephson junction dynamics rely on the absence of low
energy quasiparticle states due to a large superconducting gap. With this
assumption the quasiparticle degrees of freedom become "frozen out" and the
phase difference becomes the only free variable, acting as a fictitious
particle in a local in time Josephson potential related to the adiabatic and
non-dissipative supercurrent across the junction. In this article we develop a
general framework to incorporate the effects of low energy quasiparticles
interacting non-adiabatically with the phase degree of freedom. Such
quasiparticle states exist generically in constriction type junctions with high
transparency channels or resonant states, as well as in junctions of
unconventional superconductors. Furthermore, recent experiments have revealed
the existence of spurious low energy in-gap states in tunnel junctions of
conventional superconductors - a system for which the adiabatic assumption
typically is assumed to hold. We show that the resonant interaction with such
low energy states rather than the Josephson potential defines nonlinear
Josephson dynamics at small amplitudes.Comment: 9 pages, 1 figur
Josephson effect in ballistic graphene
We solve the Dirac-Bogoliubov-De-Gennes equation in an impurity-free
superconductor-normal-superconductor (SNS) junction, to determine the maximal
supercurrent that can flow through an undoped strip of graphene with heavily
doped superconducting electrodes. The result is determined by the
superconducting gap and by the aspect ratio of the junction (length L, small
relative to the width W and to the superconducting coherence length). Moving
away from the Dirac point of zero doping, we recover the usual ballistic result
in which the Fermi wave length takes over from L. The product of critical
current and normal-state resistance retains its universal value (up to a
numerical prefactor) on approaching the Dirac point.Comment: 4 pages, 2 figure
Resolving transition metal chemical space: feature selection for machine learning and structure-property relationships
Machine learning (ML) of quantum mechanical properties shows promise for
accelerating chemical discovery. For transition metal chemistry where accurate
calculations are computationally costly and available training data sets are
small, the molecular representation becomes a critical ingredient in ML model
predictive accuracy. We introduce a series of revised autocorrelation functions
(RACs) that encode relationships between the heuristic atomic properties (e.g.,
size, connectivity, and electronegativity) on a molecular graph. We alter the
starting point, scope, and nature of the quantities evaluated in standard ACs
to make these RACs amenable to inorganic chemistry. On an organic molecule set,
we first demonstrate superior standard AC performance to other
presently-available topological descriptors for ML model training, with mean
unsigned errors (MUEs) for atomization energies on set-aside test molecules as
low as 6 kcal/mol. For inorganic chemistry, our RACs yield 1 kcal/mol ML MUEs
on set-aside test molecules in spin-state splitting in comparison to 15-20x
higher errors from feature sets that encode whole-molecule structural
information. Systematic feature selection methods including univariate
filtering, recursive feature elimination, and direct optimization (e.g., random
forest and LASSO) are compared. Random-forest- or LASSO-selected subsets 4-5x
smaller than RAC-155 produce sub- to 1-kcal/mol spin-splitting MUEs, with good
transferability to metal-ligand bond length prediction (0.004-5 {\AA} MUE) and
redox potential on a smaller data set (0.2-0.3 eV MUE). Evaluation of feature
selection results across property sets reveals the relative importance of
local, electronic descriptors (e.g., electronegativity, atomic number) in
spin-splitting and distal, steric effects in redox potential and bond lengths.Comment: 43 double spaced pages, 11 figures, 4 table
Electron-electron interactions in antidot-based Aharonov-Bohm interferometers
We present a microscopic picture of quantum transport in quantum antidots in
the quantum Hall regime taking electron interactions into account. We discuss
the edge state structure, energy level evolution, charge quantization and
linear-response conductance as the magnetic field or gate voltage is varied.
Particular attention is given to the conductance oscillations due to
Aharonov-Bohm interference and their unexpected periodicity. To explain the
latter we propose the mechanisms of scattering by point defects and Coulomb
blockade tunneling. They are supported by self-consistent calculations in the
Hartree approximation, which indicate pinning and correlation of the
single-particle states at the Fermi energy as well as charge oscillation when
antidot-bound states depopulate. We have also found interesting phenomena of
anti-resonance reflection of the Fano type.Comment: 12 pages, 8 figure
Where Does the Density Localize? Convergent Behavior for Global Hybrids, Range Separation, and DFT+U
Approximate density functional theory (DFT) suffers from many-electron self-
interaction error, otherwise known as delocalization error, that may be
diagnosed and then corrected through elimination of the deviation from exact
piecewise linear behavior between integer electron numbers. Although paths to
correction of energetic delocalization error are well- established, the impact
of these corrections on the electron density is less well-studied. Here, we
compare the effect on density delocalization of DFT+U, global hybrid tuning,
and range- separated hybrid tuning on a diverse test set of 32 transition metal
complexes and observe the three methods to have qualitatively equivalent
effects on the ground state density. Regardless of valence orbital diffuseness
(i.e., from 2p to 5p), ligand electronegativity (i.e., from Al to O), basis set
(i.e., plane wave versus localized basis set), metal (i.e., Ti, Fe, Ni) and
spin state, or tuning method, we consistently observe substantial charge loss
at the metal and gain at ligand atoms (ca. 0.3-0.5 e or more). This charge loss
at the metal is preferentially from the minority spin, leading to increasing
magnetic moment as well. Using accurate wavefunction theory references, we
observe that a minimum error in partial charges and magnetic moments occur at
higher tuning parameters than typically employed to eliminate energetic
delocalization error. These observations motivate the need to develop
multi-faceted approximate-DFT error correction approaches that separately treat
density delocalization and energetic errors in order to recover both correct
density and magnetization properties.Comment: 34 pages, 11 figure
Reduced leakage current in Josephson tunnel junctions with codeposited barriers
Josephson junctions were fabricated using two different methods of barrier
formation. The trilayers employed were Nb/Al-AlOx/Nb on sapphire, where the
first two layers were epitaxial. The oxide barrier was formed either by
exposing the Al surface to O2 or by codepositing Al in an O2 background. The
codeposition process yielded junctions that showed the theoretically predicted
subgap current and no measurable shunt conductance. In contrast, devices with
barriers formed by thermal oxidation showed a small shunt conductance in
addition to the predicted subgap current.Comment: 3 pages, 4 figure
Universal Finite Temperature Properties of a Three Dimensional Quantum Antiferromagnet in the Vicinity of a Quantum Critical Point
We consider a 3-dimensional quantum antiferromagnet which can be driven
through a quantum critical point (QCP) by varying a tuning parameter g.
Starting from the magnetically ordered phase, the N{\'e}el temperature will
decrease to zero as the QCP is approached. From a generic quantum field theory,
together with numerical results from a specific microscopic Heisenberg spin
model, we demonstrate the existence of universal behaviour near the QCP. We
compare our results with available data for TlCuCl_
Transport Processes in Metal-Insulator Granular Layers
Tunnel transport processes are considered in a square lattice of metallic
nanogranules embedded into insulating host to model tunnel conduction in real
metal/insulator granular layers. Based on a simple model with three possible
charging states (, or 0) of a granule and three kinetic processes
(creation or recombination of a pair, and charge transfer) between
neighbor granules, the mean-field kinetic theory is developed. It describes the
interplay between charging energy and temperature and between the applied
electric field and the Coulomb fields by the non-compensated charge density.
The resulting charge and current distributions are found to be essentially
different in the free area (FA), between the metallic contacts, or in the
contact areas (CA), beneath those contacts. Thus, the steady state dc transport
is only compatible with zero charge density and ohmic resistivity in FA, but
charge accumulation and non-ohmic behavior are \emph{necessary} for conduction
over CA. The approximate analytic solutions are obtained for characteristic
regimes (low or high charge density) of such conduction. The comparison is done
with the measurement data on tunnel transport in related experimental systems.Comment: 10 pages, 11 figures, 1 reference corrected, acknowlegments adde
Josephson effect in graphene SBS junctions
We study Josephson effect in graphene superconductor- barrier- superconductor
junctions with short and wide barriers of thickness and width , which
can be created by applying a gate voltage across the barrier region. We
show that Josephson current in such graphene junctions, in complete contrast to
their conventional counterparts, is an oscillatory function of both the barrier
width and the applied gate voltage . We also demonstrate that in the
thin barrier limit, where and keeping
finite, such an oscillatory behavior can be understood in terms of transmission
resonance of Dirac-Bogoliubov-de Gennes quasiparticles in superconducting
graphene. We discuss experimental relevance of our work.Comment: 7 Pg., 6 Figs, extended version submitted to PR
Direct Observation of Early-stage Quantum Dot Growth Mechanisms with High-temperature Ab Initio Molecular Dynamics
Colloidal quantum dots (QDs) exhibit highly desirable size- and
shape-dependent properties for applications from electronic devices to imaging.
Indium phosphide QDs have emerged as a primary candidate to replace the more
toxic CdSe QDs, but production of InP QDs with the desired properties lags
behind other QD materials due to a poor understanding of how to tune the growth
process. Using high-temperature ab initio molecular dynamics (AIMD)
simulations, we report the first direct observation of the early stage
intermediates and subsequent formation of an InP cluster from separated indium
and phosphorus precursors. In our simulations, indium agglomeration precedes
formation of In-P bonds. We observe a predominantly intercomplex pathway in
which In-P bonds form between one set of precursor copies while the carboxylate
ligand of a second indium precursor in the agglomerated indium abstracts a
ligand from the phosphorus precursor. This process produces an indium-rich
cluster with structural properties comparable to those in bulk zinc-blende InP
crystals. Minimum energy pathway characterization of the AIMD-sampled reaction
events confirms these observations and identifies that In-carboxylate
dissociation energetics solely determine the barrier along the In-P bond
formation pathway, which is lower for intercomplex (13 kcal/mol) than
intracomplex (21 kcal/mol) mechanisms. The phosphorus precursor chemistry, on
the other hand, controls the thermodynamics of the reaction. Our observations
of the differing roles of precursors in controlling QD formation strongly
suggests that the challenges thus far encountered in InP QD synthesis
optimization may be attributed to an overlooked need for a cooperative tuning
strategy that simultaneously addresses the chemistry of both indium and
phosphorus precursors.Comment: 40 pages, 9 figures, submitted for publicatio
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