Spin state transition in LaCoO3 by variational cluster approximation

The variational cluster approximation is applied to the calculation of thermodynamical quantities and single-particle spectra of LaCoO3. Trial self-energies and the numerical value of the Luttinger-Ward functional are obtained by exact diagonalization of a CoO6 cluster. The VCA correctly predicts LaCoO3 as a paramagnetic insulator and a gradual and relatively smooth increase of the occupation of high-spin Co3+ ions causes the temperature dependence of entropy and magnetic susceptibility. The single particle spectral function agrees well with experiment, the experimentally observed temperature dependence of photoelectron spectra is reproduced satisfactorily. Remaining discrepancies with experiment highlight the importance of spin orbit coupling and local lattice relaxation.Comment: Revtex file with 10 eps figure

Correlated band structure of NiO, CoO and MnO by variational cluster approximation

The variational cluster approximation proposed by Potthoff is applied to the calculation of the single-particle spectral function of the transition metal oxides MnO, CoO and NiO. Trial self-energies and the numerical value of the Luttinger-Ward functional are obtained by exact diagonalization of a TMO6-cluster. The single-particle parameters of this cluster serve as variational parameters to construct a stationary point of the grand potential of the lattice system. The stationary point is found by a crossover procedure which allows to go continuously from an array of disconnected clusters to the lattice system. The self-energy is found to contain irrelevant degrees of freedom which have marginal impact on the grand potential and which need to be excluded to obtain meaningful results. The obtained spectral functions are in good agreement with experimental data.Comment: 14 pages, 17 figure

A priori probability that a qubit-qutrit pair is separable

We extend to arbitrarily coupled pairs of qubits (two-state quantum systems) and qutrits (three-state quantum systems) our earlier study (quant-ph/0207181), which was concerned with the simplest instance of entangled quantum systems, pairs of qubits. As in that analysis -- again on the basis of numerical (quasi-Monte Carlo) integration results, but now in a still higher-dimensional space (35-d vs. 15-d) -- we examine a conjecture that the Bures/SD (statistical distinguishability) probability that arbitrarily paired qubits and qutrits are separable (unentangled) has a simple exact value, u/(v Pi^3)= >.00124706, where u = 2^20 3^3 5 7 and v = 19 23 29 31 37 41 43 (the product of consecutive primes). This is considerably less than the conjectured value of the Bures/SD probability, 8/(11 Pi^2) = 0736881, in the qubit-qubit case. Both of these conjectures, in turn, rely upon ones to the effect that the SD volumes of separable states assume certain remarkable forms, involving "primorial" numbers. We also estimate the SD area of the boundary of separable qubit-qutrit states, and provide preliminary calculations of the Bures/SD probability of separability in the general qubit-qubit-qubit and qutrit-qutrit cases.Comment: 9 pages, 3 figures, 2 tables, LaTeX, we utilize recent exact computations of Sommers and Zyczkowski (quant-ph/0304041) of "the Bures volume of mixed quantum states" to refine our conjecture

Traveling sealer for contoured table Patent

Sealing apparatus for joining two pieces of frangible material

Bures distance between two displaced thermal states

The Bures distance between two displaced thermal states and the corresponding geometric quantities (statistical metric, volume element, scalar curvature) are computed. Under nonunitary (dissipative) dynamics, the statistical distance shows the same general features previously reported in the literature by Braunstein and Milburn for two--state systems. The scalar curvature turns out to have new interesting properties when compared to the curvature associated with squeezed thermal states.Comment: 3 pages, RevTeX, no figure

Spin-dependent transport in molecular tunnel junctions

We present measurements of magnetic tunnel junctions made using a self-assembled-monolayer molecular barrier. Ni/octanethiol/Ni samples were fabricated in a nanopore geometry. The devices exhibit significant changes in resistance as the angle between the magnetic moments in the two electrodes is varied, demonstrating that low-energy electrons can traverse the molecular barrier while maintaining spin coherence. An analysis of the voltage and temperature dependence of the data suggests that the spin-coherent transport signals can be degraded by localized states in the molecular barriers.Comment: 4 pages, 5 color figure

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

Volume of the quantum mechanical state space

The volume of the quantum mechanical state space over $n$-dimensional real, complex and quaternionic Hilbert-spaces with respect to the canonical Euclidean measure is computed, and explicit formulas are presented for the expected value of the determinant in the general setting too. The case when the state space is endowed with a monotone metric or a pull-back metric is considered too, we give formulas to compute the volume of the state space with respect to the given Riemannian metric. We present the volume of the space of qubits with respect to various monotone metrics. It turns out that the volume of the space of qubits can be infinite too. We characterize those monotone metrics which generates infinite volume.Comment: 17 page

High-Temperature Expansions of Bures and Fisher Information Priors

For certain infinite and finite-dimensional thermal systems, we obtain --- incorporating quantum-theoretic considerations into Bayesian thermostatistical investigations of Lavenda --- high-temperature expansions of priors over inverse temperature beta induced by volume elements ("quantum Jeffreys' priors) of Bures metrics. Similarly to Lavenda's results based on volume elements (Jeffreys' priors) of (classical) Fisher information metrics, we find that in the limit beta -> 0, the quantum-theoretic priors either conform to Jeffreys' rule for variables over [0,infinity], by being proportional to 1/beta, or to the Bayes-Laplace principle of insufficient reason, by being constant. Whether a system adheres to one rule or to the other appears to depend upon its number of degrees of freedom.Comment: Six pages, LaTeX. The title has been shortened (and then further modified), at the suggestion of a colleague. Other minor change

Microscopic thickness determination of thin graphite films formed on SiC from quantized oscillation in reflectivity of low-energy electrons

Low-energy electron microscopy (LEEM) was used to measure the reflectivity of low-energy electrons from graphitized SiC(0001). The reflectivity shows distinct quantized oscillations as a function of the electron energy and graphite thickness. Conduction bands in thin graphite films form discrete energy levels whose wave vectors are normal to the surface. Resonance of the incident electrons with these quantized conduction band states enhances electrons to transmit through the film into the SiC substrate, resulting in dips in the reflectivity. The dip positions are well explained using tight-binding and first-principles calculations. The graphite thickness distribution can be determined microscopically from LEEM reflectivity measurements.Comment: 7 pages, 3 figure