arXiv subjects

Harold U. Baranger

Publications and source records attributed to Harold U. Baranger.

At least 73 records · Page 4Linked to original sources

arXiv2005

Anisotropy in Ferromagnetic Nanoparticles: Level-to-Level Fluctuations of a Collective Effect

We calculate the mesoscopic fluctuations of the magnetic anisotropy of ferromagnetic nanoparticles. A microscopic spin-orbit Hamiltonian considered as a perturbation of the much stronger exchange interaction first yields an explicit expression for the anisotropy tensor. Then, assuming a simple random matrix model for the spin-orbit coupling allows us to describe the fluctuation of such a tensor. In the case of uniaxial anisotropy, we calculate the distribution of the anisotropy constant for a given number of electrons, and its variation upon increasing this number by one. The magnitude of the latter is sufficient to account for the experimental data.

cond-mat.mes-hall↗

arXiv2005

On the Sign Problem in the Hirsch-Fye Algorithm for Impurity Problems

We show that there is no fermion sign problem in the Hirsch and Fye algorithm for the single-impurity Anderson model. Beyond the particle-hole symmetric case for which a simple proof exists, this has been known only empirically. Here we prove the nonexistence of a sign problem for the general case by showing that each spin trace for a given Ising configuration is separately positive. We further use this insight to analyze under what conditions orbitally degenerate Anderson models or the two-impurity Anderson model develop a sign.

cond-mat.str-el↗

arXiv2005

Coulomb Blockade Peak Spacings: Interplay of Spin and Dot-Lead Coupling

For Coulomb blockade peaks in the linear conductance of a quantum dot, we study the correction to the spacing between the peaks due to dot-lead coupling. This coupling can affect measurements in which Coulomb blockade phenomena are used as a tool to probe the energy level structure of quantum dots. The electron-electron interactions in the quantum dot are described by the constant exchange and interaction (CEI) model while the single-particle properties are described by random matrix theory. We find analytic expressions for both the average and rms mesoscopic fluctuation of the correction. For a realistic value of the exchange interaction constant J_s, the ensemble average correction to the peak spacing is two to three times smaller than that at J_s = 0. As a function of J_s, the average correction to the peak spacing for an even valley decreases monotonically, nonetheless staying positive. The rms fluctuation is of the same order as the average and weakly depends on J_s. For a small fraction of quantum dots in the ensemble, therefore, the correction to the peak spacing for the even valley is negative. The correction to the spacing in the odd valleys is opposite in sign to that in the even valleys and equal in magnitude. These results are robust with respect to the choice of the random matrix ensemble or change in parameters such as charging energy, mean level spacing, or temperature.

cond-mat.mes-hall↗

arXiv2005

Mesoscopic Kondo Problem

We study the effect of mesoscopic fluctuations on a magnetic impurity coupled to a spatially confined electron gas with a temperature in the mesoscopic range (i.e. between the mean level spacing $Δ$ and the Thouless energy $E_{\rm Th}$). Comparing ``poor-man's scaling'' with exact Quantum Monte Carlo, we find that for temperatures larger than the Kondo temperature, many aspects of the fluctuations can be captured by the perturbative technique. Using this technique in conjunction with semi-classical approximations, we are able to calculate the mesoscopic fluctuations for a wide variety of systems. For temperatures smaller than the Kondo temperature, we find large fluctuations and deviations from the universal behavior.

cond-mat.mes-hall↗

arXiv2005

Interaction Effects in the Mesoscopic Regime: A Quantum Monte Carlo Study of Irregular Quantum Dots

We address the issue of accurately treating interaction effects in the mesoscopic regime by investigating the ground state properties of isolated irregular quantum dots. Quantum Monte Carlo techniques are used to calculate the distributions of ground state spin and addition energy. We find a reduced probability of high spin and a somewhat larger even/odd alternation in the addition energy from quantum Monte Carlo than in local spin density functional theory. In both approaches, the even/odd effect gets smaller with increasing number of electrons, contrary to the theoretical understanding of large dots. We argue that the local spin density approximation over predicts the effects of interactions in quantum dots.

cond-mat.mes-hall↗

arXiv2005

Interactions and Broken Time-Reversal Symmetry in Chaotic Quantum Dots

When treating interactions in quantum dots within a RPA-like approach, time-reversal symmetry plays an important role as higher-order terms -- the Cooper series -- need to be included when this symmetry is present. Here we consider model quantum dots in a magnetic field weak enough to leave the dynamics of the dot chaotic, but strong enough to break time-reversal symmetry. The ground state spin and addition energy for dots containing 120 to 200 electrons are found using local spin density functional theory, and we compare the corresponding distributions with those derived from an RPA-like treatment of the interactions. The agreement between the two approaches is very good, significantly better than for analogous calculations in the presence of time-reversal symmetry. This demonstrates that the discrepancies between the two approaches in the time-reversal symmetric case indeed originate from the Cooper channel, indicating that these higher-order terms might not be properly taken into account in the spin density functional calculations.

cond-mat.mes-hall↗

arXiv2005

Statistics of Wave Functions in Disordered Systems with Applications to Coulomb Blockade Peak Spacing

Despite considerable work on the energy-level and wavefunction statistics of disordered quantum systems, numerical studies of those statistics relevant for electron-electron interactions in mesoscopic systems have been lacking. We plug this gap by using a tight-binding model to study a wide variety of statistics for the two-dimensional, disordered quantum system in the diffusive regime. Our results are in good agreement with random matrix theory (or its extensions) for simple statistics such as the probability distribution of energy levels or spatial correlation of a wavefunction. However, we see substantial disagreement in several statistics which involve both integrating over space and different energy levels, indicating that disordered systems are more complex than previously thought. These are exactly the quantities relevant to electron-electron interaction effects in quantum dots; in fact, we apply these results to the Coulomb blockade, where we find altered spacings between conductance peaks and wider spin distributions than traditionally expected.

cond-mat.mes-hall↗

arXiv2005

Phonon Decoherence of a Double Quantum Dot Charge Qubit

We study decoherence of a quantum dot charge qubit due to coupling to piezoelectric acoustic phonons in the Born-Markov approximation. After including appropriate form factors, we find that phonon decoherence rates are one to two orders of magnitude weaker than was previously predicted. We calculate the dependence of the Q-factor on lattice temperature, quantum dot size, and interdot coupling. Our results suggest that mechanisms other than phonon decoherence play a more significant role in current experimental setups.

cond-mat.mes-hall↗

arXiv2005

Cluster Algorithms for Quantum Impurity Models and Mesoscopic Kondo Physics

Nanoscale physics and dynamical mean field theory have both generated increased interest in complex quantum impurity problems and so have focused attention on the need for flexible quantum impurity solvers. Here we demonstrate that the mapping of single quantum impurity problems onto spin-chains can be exploited to yield a powerful and extremely flexible impurity solver. We implement this cluster algorithm explicitly for the Anderson and Kondo Hamiltonians, and illustrate its use in the ``mesoscopic Kondo problem''. To study universal Kondo physics, a large ratio between the effective bandwidth $D_\mathrm{eff}$ and the temperature $T$ is required; our cluster algorithm treats the mesoscopic fluctuations exactly while being able to approach the large $D_\mathrm{eff}/T$ limit with ease. We emphasize that the flexibility of our method allows it to tackle a wide variety of quantum impurity problems; thus, it may also be relevant to the dynamical mean field theory of lattice problems.

cond-mat.mes-hall↗

arXiv2005

Fermi Edge Singularities in the Mesoscopic Regime: I. Anderson Orthogonality Catastrophe

For generic mesoscopic systems like quantum dots or nanoparticles, we study the Anderson orthogonality catastrophe (AOC) and Fermi edge singularities in photoabsorption spectra in a series of two papers. In the present paper we focus on AOC for a finite number of particles in discrete energy levels where, in contrast to the bulk situation, AOC is not complete. Moreover, fluctuations characteristic for mesoscopic systems lead to a broad distribution of AOC ground state overlaps. The fluctuations originate dominantly in the levels around the Fermi energy, and we derive an analytic expression for the probability distribution of AOC overlaps in the limit of strong perturbations. We address the formation of a bound state and its importance for symmetries between the overlap distributions for attractive and repulsive potentials. Our results are based on a random matrix model for the chaotic conduction electrons that are subject to a rank one perturbation corresponding, e.g., to the localized core hole generated in the photoabsorption process.

cond-mat.mes-hall↗

arXiv2005

Near-perfect conduction through a ferrocene-based molecular wire

Here we describe the design, single-molecule transport measurements, and theoretical modeling of a ferrocene-based organometallic molecular wire, whose bias-dependent conductance shows a clear Lorentzian form with magnitude exceeding 70% of the conductance quantum G_0. We attribute this unprecedented level of single-molecule conductance to a manifestation of the low-lying molecular resonance and extended orbital network long-predicted for a conjugated organic system. A similar-in-length, all-organic conjugated phenylethynyl oligomer molecular framework shows much lower conductance.

cond-mat.mes-hall↗

arXiv2004

Scrambling and Gate Effects in Realistic Quantum Dots

We evaluate the magnitude of two important mesoscopic effects using a realistic model of typical quantum dots. ``Scrambling'' and ``gate effect'' are defined as the change in the single-particle spectrum due to added electrons or gate-induced shape deformation, respectively. These two effects are investigated systematically in both the self-consistent Kohn-Sham (KS) theory and a Fermi liquid-like Strutinsky approach. We find that the genuine scrambling effect is small because the potential here is smooth. In the KS theory, a key point is the implicit inclusion of residual interactions in the spectrum; these dominate and make scrambling appear larger. Finally, the gate effect is comparable in the two cases and, while small, is able to cause gate-induced spin transitions.

cond-mat.mes-hall↗

arXiv2004

Fermi-Edge Singularities in the Mesoscopic X-Ray Edge Problem

We study the x-ray edge problem for a chaotic quantum dot or nanoparticle displaying mesoscopic fluctuations. In the bulk, x-ray physics is known to produce deviations from the naively expected photoabsorption cross section in the form of a peaked or rounded edge. For a coherent system with chaotic dynamics, we find substantial changes and in particular that a photoabsorption cross section showing a rounded edge in the bulk will change to a slightly peaked edge on average as the system size is reduced to a mesoscopic (coherent) scale.

cond-mat.mes-hall↗

arXiv2004

Molecular Conductance: Chemical Trends of Anchoring Groups

Combining density functional theory calculations for molecular electronic structure with a Green function method for electron transport, we calculate from first principles the molecular conductance of benzene connected to two Au leads through different anchoring atoms -- S, Se, and Te. The relaxed atomic structure of the contact, different lead orientations, and different adsorption sites are fully considered. We find that the molecule-lead coupling, electron transfer, and conductance all depend strongly on the adsorption site, lead orientation, and local contact atomic configuration. For flat contacts the conductance decreases as the atomic number of the anchoring atom increases, regardless of the adsorption site, lead orientation, or bias. For small bias this chemical trend is, however, dependent on the contact atomic configuration: an additional Au atom at the contact with the (111) lead changes the best anchoring atom from S to Se although for large bias the original chemical trend is recovered.

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arXiv2004

Intermolecular Effect in Molecular Electronics

We investigate the effects of lateral interactions on the conductance of two molecules connected in parallel to semi-infinite leads. The method we use combines a Green function approach to quantum transport with density functional theory for the electronic properties. The system, modeled after a self-assembled monolayer, consists of benzylmercaptane molecules sandwiched between gold electrodes. We find that the conductance increases when intermolecular interaction comes into play. The source of this increase is the indirect interaction through the gold substrate rather than direct molecule-molecule interaction. A striking resonance is produced only 0.3 eV above the Fermi energy.

cond-mat.mes-hall↗

arXiv2004

A Multi-level Algorithm for Quantum-impurity Models

A continuous-time path integral Quantum Monte Carlo method using the directed-loop algorithm is developed to simulate the Anderson single-impurity model in the occupation number basis. Although the method suffers from a sign problem at low temperatures, the new algorithm has many advantages over conventional algorithms. For example, the model can be easily simulated in the Kondo limit without time discretization errors. Further, many observables including the impurity susceptibility and a variety of fermionic observables can be calculated efficiently. Finally the new approach allows us to explore a general technique, called the multi-level algorithm, to solve the sign problem. We find that the multi-level algorithm is able to generate an exponentially large number of configurations with an effort that grows as a polynomial in inverse temperature such that configurations with a positive sign dominate over those with negative signs. Our algorithm can be easily generalized to other multi-impurity problems.

cond-mat.str-el↗

arXiv2004

Electron Transport Through Molecules: Gate Induced Polarization and Potential Shift

We analyze the effect of a gate on the conductance of molecules by separately evaluating the gate-induced polarization and the potential shift of the molecule relative to the leads. The calculations use ab initio density functional theory combined with a Green function method for electron transport. For a general view, we study several systems: (1) atomic chains of C or Al sandwiched between Al electrodes, (2) a benzene molecule between Au leads, and (3) (9,0) and (5,5) carbon nanotubes. We find that the polarization effect is small because of screening, while the effect of the potential shift is significant, providing a mechanism for single-molecule transistors.

cond-mat.mtrl-sci↗

arXiv2004

Addition Energies of Fullerenes and Nanotubes as Quantum Dots: The Role of Symmetry

Using density-functional theory calculations, we investigate the addition energy (AE) of quantum dots formed of fullerenes or closed single-wall carbon nanotubes. We focus on the connection between symmetry and oscillations in the AE spectrum. In the highly symmetric fullerenes the oscillation period is large because of the large level degeneracy and Hund's rule. For long nanotubes, the AE oscillation is fourfold. Adding defects destroys the spatial symmetry of the tubes, leaving only spin degeneracy; correspondingly, the fourfold behavior is destroyed, leaving an even/odd behavior which is quite robust. We use our symmetry results to explain recent experiments. [Phys. Rev. Lett. 91, 116803 (2003).]

cond-mat.mtrl-sci↗