arXiv subjects

Harold U. Baranger

Publications and source records attributed to Harold U. Baranger.

At least 91 records · Page 5Linked to original sources

arXiv2004

Contact Atomic Structure and Electron Transport Through Molecules

Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the variable situations that may arise in break junction experiments; our approach is a combined density functional theory and Green function technique. We focus on effects caused by (1) the presence of an additional Au atom at the contact and (2) possible changes in the molecule-lead separation. The effects of contact atomic relaxation and two different lead orientations are fully considered. We find that the presence of an additional Au atom at each of the two contacts will increase the equilibrium conductance by up to two orders of magnitude regardless of either the lead orientation or different group-VI anchoring atoms. This is due to a LUMO-like resonance peak near the Fermi energy. In the non-equilibrium properties, the resonance peak manifests itself in a large negative differential conductance. We find that the dependence of the equilibrium conductance on the molecule-lead separation can be quite subtle: either very weak or very strong depending on the separation regime.

cond-mat.mtrl-sci↗

arXiv2004

Electron Transport Through Molecules: Self-consistent and Non-self-consistent Approaches

A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the framework of the nonequilibrium Green function approach. To avoid the substantial computational cost in finding the I-V characteristic of large systems, we also develop an approximate but much more efficient non-self-consistent method. Here the change in effective potential in the device region caused by a bias is approximated by the main features of the voltage drop. As applications, the I-V curves of a carbon chain and an aluminum chain sandwiched between two aluminum electrodes are calculated -- two systems in which the voltage drops very differently. By comparing to the self-consistent results, we show that this non-self-consistent approach works well and can give quantitatively good results.

cond-mat.mes-hall↗

arXiv2004

Spin Qubits in Multi-Electron Quantum Dots

We study the effect of mesoscopic fluctuations on the magnitude of errors that can occur in exchange operations on quantum dot spin-qubits. Mid-size double quantum dots, with an odd number of electrons in the range of a few tens in each dot, are investigated through the constant interaction model using realistic parameters. It is found that the constraint of having short pulses and small errors implies keeping accurate control, at the few percent level, of several electrode voltages. In practice, the number of independent parameters per dot that one should tune depends on the configuration and ranges from one to four.

cond-mat.mes-hall↗

arXiv2004

Landau Fermi Liquid Picture of Spin Density Functional Theory: Strutinsky Approach to Quantum Dots

We analyze the ground state energy and spin of quantum dots obtained from spin density functional theory (SDFT) calculations. First, we introduce a Strutinsky-type approximation, in which quantum interference is treated as a correction to a smooth Thomas-Fermi description. For large irregular dots, we find that the second-order Strutinsky expressions have an accuracy of about 5 percent compared to the full SDFT and capture all the qualitative features. Second, we perform a random matrix theory/random plane wave analysis of the Strutinsky SDFT expressions. The results are statistically similar to the SDFT quantum dot statistics. Finally, we note that the second-order Strutinsky approximation provides, in essence, a Landau Fermi liquid picture of spin density functional theory. For instance, the leading term in the spin channel is simply the familiar exchange constant. A direct comparison between SDFT and the perturbation theory derived ``universal Hamiltonian'' is thus made possible.

cond-mat.mes-hall↗

arXiv2004

Electron-Electron Interactions in Isolated and Realistic Quantum Dots: A Density Functional Theory Study

We use Kohn-Sham spin-density-functional theory to study the statistics of ground-state spin and the spacing between conductance peaks in the Coulomb blockade regime for both 2D isolated and realistic quantum dots. We make a systematic investigation of the effects of electron-electron interaction strength and electron number on both the peak spacing and spin distributions. A direct comparison between the distributions from isolated and realistic dots shows that, despite the difference in the boundary conditions and confining potential, the statistical properties are qualitatively the same. Strong even/odd pairing in the peak spacing distribution is observed only in the weak e-e interaction regime and vanishes for moderate interactions. The probability of high spin ground states increases for stronger e-e interaction and seems to saturate around $r_s \sim 4$. The saturated value is larger than previous theoretical predictions. Both spin and conductance peak spacing distributions show substantial variation as the electron number increases, not saturating until $N \sim 150$. To interpret our numerical results, we analyze the spin distribution in the even $N$ case using a simple two-level model.

cond-mat.mes-hall↗

arXiv2003

Mesoscopic Fluctuations in Quantum Dots in the Kondo Regime

Properties of the Kondo effect in quantum dots depend sensitively on the coupling parameters and so on the realization of the quantum dot -- the Kondo temperature itself becomes a mesoscopic quantity. Assuming chaotic dynamics in the dot, we use random matrix theory to calculate the distribution of both the Kondo temperature and the conductance in the Coulomb blockade regime. We study two experimentally relevant cases: leads with single channels and leads with many channels. In the single-channel case, the distribution of the conductance is very wide as $T_K$ fluctuates on a logarithmic scale. As the number of channels increases, there is a slow crossover to a self-averaging regime.

cond-mat.mes-hall↗

arXiv2003

Exchange and the Coulomb blockade: Peak height statistics in quantum dots

We study the effect of the exchange interaction on the Coulomb blockade peak height statistics in chaotic quantum dots. Because exchange reduces the level repulsion in the many body spectrum, it strongly affects the fluctuations of the peak conductance at finite temperature. We find that including exchange substantially improves the description of the experimental data. Moreover, it provides further evidence of the presence of high spin states (S>1) in such systems.

cond-mat.mes-hall↗

arXiv2003

An Efficient Algorithm for Density Functional Theory Simulation of Large Quantum Dot Systems

Kohn-Sham spin-density functional theory provides an efficient and accurate model to study electron-electron interaction effects in quantum dots, but its application to large systems is a challenge. An efficient algorithm for the density-functional theory simulation of quantum dots is developed, which includes the particle-in-the-box representation of the Kohn-Sham orbitals, an efficient conjugate gradient method to directly minimize the total energy, a Fourier convolution approach for the calculation of the Hartree potential, and a simplified multi-grid technique to accelerate the convergence. The new algorithm is tested in a 2D model system. Using this new algorithm, numerical studies of large quantum dots with several hundred electrons become computationally affordable.

cond-mat.mes-hall↗

arXiv2002

Spin and Conductance-Peak-Spacing Distributions in Large Quantum Dots: A Density Functional Theory Study

We use spin-density-functional theory to study the spacing between conductance peaks and the ground-state spin of 2D model quantum dots with up to 200 electrons. Distributions for different ranges of electron number are obtained in both symmetric and asymmetric potentials. The even/odd effect is pronounced for small symmetric dots but vanishes for large asymmetric ones, suggesting substantially stronger interaction effects than expected. The fraction of high-spin ground states is remarkably large.

cond-mat.mes-hall↗

arXiv2002

Spin and e-e interactions in quantum dots: Leading order corrections to universality and temperature effects

We study the statistics of the spacing between Coulomb blockade conductance peaks in quantum dots with large dimensionless conductance g. Our starting point is the ``universal Hamiltonian''--valid in the g->oo limit--which includes the charging energy, the single-electron energies (described by random matrix theory), and the average exchange interaction. We then calculate the magnitude of the most relevant finite g corrections, namely, the effect of surface charge, the ``gate'' effect, and the fluctuation of the residual e-e interaction. The resulting zero-temperature peak spacing distribution has corrections of order Delta/sqrt(g). For typical values of the e-e interaction (r_s ~ 1) and simple geometries, theory does indeed predict an asymmetric distribution with a significant even/odd effect. The width of the distribution is of order 0.3 Delta, and its dominant feature is a large peak for the odd case, reminiscent of the delta-function in the g->oo limit. We consider finite temperature effects next. Only after their inclusion is good agreement with the experimental results obtained. Even relatively low temperature causes large modifications in the peak spacing distribution: (a) its peak is dominated by the even distribution at kT ~ 0.3 Delta (at lower T a double peak appears); (b) it becomes more symmetric; (c) the even/odd effect is considerably weaker; (d) the delta-function is completely washed-out; and (e) fluctuation of the coupling to the leads becomes relevant. Experiments aimed at observing the T=0 peak spacing distribution should therefore be done at kT<0.1 Delta for typical values of the e-e interaction.

cond-mat.mes-hall↗

arXiv2001

Coulomb Blockade Peak Spacing Distribution: The Interplay of Temperature and Spin

We calculate the Coulomb Blockade peak spacing distribution at finite temperature using the recently introduced ``universal Hamiltonian'' to describe the e-e interactions. We show that the temperature effect is important even at kT~0.1Δ(Δis the single-particle mean level spacing). This sensitivity arises because: (1) exchange reduces the minimum energy of excitation from the ground state and (2) the entropic contribution depends on the change of the spin of the quantum dot. Including the leading corrections to the universal Hamiltonian yields results in quantitative agreement with the experiments. Surprisingly, temperature appears to be the most important effect.

cond-mat.mes-hall↗

arXiv2001

Interactions in Chaotic Nanoparticles: Fluctuations in Coulomb Blockade Peak Spacings

We use random matrix models to investigate the ground state energy of electrons confined to a nanoparticle. Our expression for the energy includes the charging effect, the single-particle energies, and the residual screened interactions treated in Hartree-Fock. This model is applicable to chaotic quantum dots or nanoparticles--in these systems the single-particle statistics follows random matrix theory at energy scales less than the Thouless energy. We find the distribution of Coulomb blockade peak spacings first for a large dot in which the residual interactions can be taken constant: the spacing fluctuations are of order the mean level separation Delta. Corrections to this limit are studied using the small parameter 1/(kf L): both the residual interactions and the effect of the changing confinement on the single-particle levels produce fluctuations of order Delta/sqrt(kf L). The distributions we find are significantly more like the experimental results than the simple constant interaction model.

cond-mat.mes-hall↗

arXiv2001

Semiclassical Theory of Coulomb Blockade Peak Heights in Chaotic Quantum Dots

We develop a semiclassical theory of Coulomb blockade peak heights in chaotic quantum dots. Using Berry's conjecture, we calculate the peak height distributions and the correlation functions. We demonstrate that the corrections to the corresponding results of the standard statistical theory are non-universal and can be expressed in terms of the classical periodic orbits of the dot that are well coupled to the leads. The main effect is an oscillatory dependence of the peak heights on any parameter which is varied; it is substantial for both symmetric and asymmetric lead placement. Surprisingly, these dynamical effects do not influence the full distribution of peak heights, but are clearly seen in the correlation function or power spectrum. For non-zero temperature, the correlation function obtained theoretically is in good agreement with that measured experimentally.

cond-mat.mes-hall↗

arXiv2000

Communication through a Diffusive Medium: Coherence and Capacity

Coherent wave propagation in disordered media gives rise to many fascinating phenomena as diverse as universal conductance fluctuations in mesoscopic metals and speckle patterns in light scattering. Here, the theory of electromagnetic wave propagation in diffusive media is combined with information theory to show how interference affects the information transmission rate between antenna arrays. Nontrivial dependencies of the information capacity on the nature of the antenna arrays are found, such as the dimensionality of the arrays and their direction with respect to the local scattering medium. This approach provides a physical picture for understanding the importance of scattering in the transfer of information through wireless communications.

cond-mat.mes-hall↗

arXiv2000

Random Berry Phase Magnetoresistance as a Probe of Interface Roughness in Si MOSFETs

The effect of silicon-oxide interface roughness on the weak-localization magnetoconductance of a silicon MOSFET in a magnetic field, tilted with respect to the interface, is studied. It is shown that an electron picks up a random Berry's phase as it traverses a closed orbit. Effectively, due to roughness, the electron sees an uniform field parallel to the interface as a random perpendicular field. At zero parallel field the dependence of the conductance on the perpendicular field has a well known form, the weak-localization lineshape. Here the effect of applying a fixed parallel field on the lineshape is analyzed. Many types of behavior are found including homogeneous broadening, inhomogeneous broadening and a remarkable regime in which the change in lineshape depends only on the magnetic field, the two length scales that characterize the interface roughness and fundamental constants. Good agreement is obtained with experiments that are in the homogeneous broadening limit. The implications for using weak-localization magnetoconductance as a probe of interface roughness, as proposed by Wheeler and coworkers, are discussed.

cond-mat.mes-hall↗

arXiv2000

Semiclassical Density Functional Theory: Strutinsky Energy Corrections in Quantum Dots

We develop a semiclassical density functional theory in the context of quantum dots. Coulomb blockade conductance oscillations have been measured in several experiments using nanostructured quantum dots. The statistical properties of these oscillations remain puzzling, however, particularly the statistics of spacings between conductance peaks. To explore the role that residual interactions may play in the spacing statistics, we consider many-body systems which include electron-electron interactions through an explicit density functional. First, we develop an approximate series expansion for obtaining the ground state using the idea of the Strutinsky shell correction method. Next, we relate the second-order semiclassical corrections to the screened Coulomb potential. Finally, we investigate the validity of the approximation method by numerical calculation of a one-dimensional model system, and show the relative magnitudes of the successive terms as a function of particle number.

cond-mat.mes-hall↗

arXiv1996

Reflection Symmetric Ballistic Microstructures: Quantum Transport Properties

We show that reflection symmetry has a strong influence on quantum transport properties. Using a random S-matrix theory approach, we derive the weak-localization correction, the magnitude of the conductance fluctuations, and the distribution of the conductance for three classes of reflection symmetry relevant for experimental ballistic microstructures. The S-matrix ensembles used fall within the general classification scheme introduced by Dyson, but because the conductance couples blocks of the S-matrix of different parity, the resulting conductance properties are highly non-trivial.

cond-mat↗

arXiv1994

How Phase-Breaking Affects Quantum Transport Through Chaotic Cavities

We investigate the effects of phase-breaking events on electronic transport through ballistic chaotic cavities. We simulate phase-breaking by a fictitious lead connecting the cavity to a phase-randomizing reservoir and introduce a statistical description for the total scattering matrix, including the additional lead. For strong phase-breaking, the average and variance of the conductance are calculated analytically. Combining these results with those in the absence of phase-breaking, we propose an interpolation formula, show that it is an excellent description of random-matrix numerical calculations, and obtain good agreement with several recent experiments.

cond-mat↗