Research and development program for a combined carbon dioxide removal and reduction system. Supplement 1, phase 2a - Physicochemical properties of lithium chloride lithium carbonate melt mixtures

Physiochemical properties of liquid mixtures of lithium chloride and lithium carbonat

Hole-depletion of ladders in Sr14_{14}Cu24_{24}O41_{41} induced by correlation effects

The hole distribution in Sr$_{14}$Cu$_{24}$O$_{41}$ is studied by low temperature polarization dependent O K Near-Edge X-ray Absorption Fine Structure measurements and state of the art electronic structure calculations that include core-hole and correlation effects in a mean-field approach. Contrary to all previous analysis, based on semi-empirical models, we show that correlations and antiferromagnetic ordering favor the strong chain hole-attraction. For the remaining small number of holes accommodated on ladders, leg-sites are preferred to rung-sites. The small hole affinity of rung-sites explains naturally the 1D - 2D cross-over in the phase diagram of (La,Y,Sr,Ca)$_{14}$Cu$_{24}$O$_{41}$Comment: 6 pages, 8 figure

From antiferromagnetism to d-wave superconductivity in the 2D t-J model

We have found that the two dimensional t-J model, for the physical parameter range J/t = 0.4 reproduces the main experimental qualitative features of High-Tc copper oxide superconductors: d-wave superconducting correlations are strongly enhanced upon small doping and clear evidence of off diagonal long range order is found at the optimal doping \delta ~ 0.15. On the other hand antiferromagnetic long range order, clearly present at zero hole doping, is suppressed at small hole density with clear absence of antiferromagnetism at \delta >~ 0.1.Comment: 4 pages, 5 figure

Chiral spin texture in the charge-density-wave phase of the correlated metallic Pb/Si(111) monolayer

We investigate the 1/3 monolayer $\alpha$-Pb/Si(111) surface by scanning tunneling spectroscopy (STS) and fully relativistic first-principles calculations. We study both the high-temperature $\sqrt{3}\times\sqrt{3}$ and low-temperature $3\times 3$ reconstructions and show that, in both phases, the spin-orbit interaction leads to an energy splitting as large as $25\%$ of the valence-band bandwidth. Relativistic effects, electronic correlations and Pb-substrate interaction cooperate to stabilize a correlated low-temperature paramagnetic phase with well-developed lower and upper Hubbard bands coexisting with $3\times3$ periodicity. By comparing the Fourier transform of STS conductance maps at the Fermi level with calculated quasiparticle interference from non-magnetic impurities, we demonstrate the occurrence of two large hexagonal Fermi sheets with in-plane spin polarizations and opposite helicities.Comment: 5 pages, 3 figure

Limits on Phase Separation for Two-Dimensional Strongly Correlated Electrons

From calculations of the high temperature series for the free energy of the two-dimensional t-J model we construct series for ratios of the free energy per hole. The ratios can be extrapolated very accurately to low temperatures and used to investigate phase separation. Our results confirm that phase separation occurs only for J/t greater than 1.2. Also, the phase transition into the phase separated state has Tc of approximately 0.25J for large J/t.Comment: 4 pages, 6 figure

Exact bounds on the ground-state energy of the infinite-U Hubbard model

We give upper and lower bounds for the ground-state energy of the infinite-U Hubbard model. In two dimensions, using these bounds we are able to rule out the possibility of phase separation between the undoped-insulating state and an hole-rich state.Comment: 2 pages, 1 figure, to appear in Phys. Rev.

Impact of Matrix-Assisted Laser Desorption Ionization Time-of-Flight Mass Spectrometry on the Clinical Management of Patients With Gram-negative Bacteremia: A Prospective Observational Study.

Background. Early identification of pathogens from blood cultures using matrix-assisted laser desorption ionization time-of-flight (MALDI-TOF) mass spectrometry may optimize the choice of empirical antibiotic therapy in the setting of bloodstream infections. We aimed to assess the impact of this new technology on the use of antibiotic treatment in patients with gram-negative bacteremia. Methods. We conducted a prospective observational study from January to December 2010 to evaluate the sequential and separate impacts of Gram stain reporting and MALDI-TOF bacterial identification performed on blood culture pellets in patients with gram-negative bacteremia. The primary outcome was the impact of MALDI-TOF on empirical antibiotic choice. Results. Among 202 episodes of gram-negative bacteremia, Gram stain reporting had an impact in 42 cases (20.8%). MALDI-TOF identification led to a modification of empirical therapy in 71 of all 202 cases (35.1%), and in 16 of 27 cases (59.3%) of monomicrobial bacteremia caused by AmpC-producing Enterobacteriaceae. The most frequently observed impact was an early appropriate broadening of the antibiotic spectrum in 31 of 71 cases (43.7%). In total, 143 of 165 episodes (86.7%) of monomicrobial bacteremia were correctly identified at genus level by MALDI-TOF. Conclusions. In a low prevalence area for extended spectrum betalactamases (ESBL) and multiresistant gram-negative bacteria, MALDI-TOF performed on blood culture pellets had an impact on the clinical management of 35.1% of all gram-negative bacteremia cases, demonstrating a greater impact than Gram stain reporting. Thus, MALDI-TOF could become a vital second step beside Gram stain in guiding the empirical treatment of patients with bloodstream infection

Effects of phase transitions in devices actuated by the electromagnetic vacuum force

We study the influence of the electromagnetic vacuum force on the behaviour of a model device based on materials, like germanium tellurides, that undergo fast and reversible metal-insulator transitions on passing from the crystalline to the amorphous phase. The calculations are performed at finite temperature and fully accounting for the behaviour of the material dielectric functions. The results show that the transition can be exploited to extend the distance and energy ranges under which the device can be operated without undergoing stiction phenomena. We discuss the approximation involved in adopting the Casimir expression in simulating nano- and micro- devices at finite temperature

K-edge X-ray absorption spectra in transition metal oxides beyond the single particle approximation: shake-up many body effects

The near edge structure (XANES) in K-edge X-ray absorption spectroscopy (XAS) is a widely used tool for studying electronic and local structure in materials. The precise interpretation of these spectra with the help of calculations is hence of prime importance, especially for the study of correlated materials which have a complicated electronic structure per se. The single particle approach, for example, has generally limited itself to the dominant dipolar cross-section. It has long been known however that effects beyond this approach should be taken into account, both due to the inadequacy of such calculations when compared to experiment and the presence of shake-up many-body satellites in core-level photoemission spectra of correlated materials. This effect should manifest itself in XANES spectra and the question is firstly how to account for it theoretically and secondly how to verify it experimentally. By using state-of-the-art first principles electronic structure calculations and 1s photoemission measurements we demonstrate that shake-up many-body effects are present in K-edge XAS dipolar spectra of NiO, CoO and CuO at all energy scales. We show that shake-up effects can be included in K-edge XAS spectra in a simple way by convoluting the single-particle first-principles calculations including core-hole effects with the 1s photoemission spectra. We thus describe all features appearing in the XAS dipolar cross-section of NiO and CoO and obtain a dramatic improvement with respect to the single-particle calculation in CuO. These materials being prototype correlated magnetic oxides, our work points to the presence of shake-up effects in K-edge XANES of most correlated transition metal compounds and shows how to account for them, paving the way to a precise understanding of their electronic structure.Comment: 6 pages, 4 picture

Charge fluctuations close to phase separation in the two dimensional t-J model

We have studied the t-J model using the Green Function Monte Carlo technique. We have obtained accurate energies well converged in the thermodynamic limit, by performing simulations up to 242 lattice sites. By studying the energy as a function of hole doping we conclude that there is no phase separation in the physical region, relevant for HTc superconductors. This finding is further supported by the hole-hole correlation function calculation. Remarkably, by approaching the phase separation instability, for $J_c/t\sim 0.5$,this function displays enhanced fluctuations at incommensurate wavevectors, scaling linearly with the doping, in agreement with experimental findings.Comment: To appear on Phys. Rev. Let