Search results for "Mott"
showing 10 items of 128 documents
Electronic properties and corrosion resistance of passive films on austenitic and duplex stainless steels
2018
Abstract Passive films were grown at constant potential in acidic (pH∼2) and alkaline (pH∼13) solutions on chromium, AISI 304L, AISI 316L and Duplex stainless steels. Passive films on chromium grow following a high field mechanism considering the presence of dissolution phenomena. According to the photoelectrochemical characterization, passive films on Cr have a bandgap of 3.4 eV when formed in acidic solution, and of 2.4 eV when formed in alkaline solution due to the formation of Cr(OH)3. These films result to be poorly stable against anodic dissolution due to a very anodic flat band potential. Conversely, impedance and photoelectrochemical measurements proved that passive films on stainle…
Defect-Induced Orbital Polarization and Collapse of Orbital Order in Doped Vanadium Perovskites
2018
We explore mechanisms of orbital order decay in doped Mott insulators $R_{1-x}$(Sr,Ca)$_x$VO$_3$ ($R=\,$Pr,Y,La) caused by charged (Sr,Ca) defects. Our unrestricted Hartree-Fock analysis focuses on the combined effect of random, charged impurities and associated doped holes up to $x=0.5$. The study is based on a generalized multi-band Hubbard model for the relevant vanadium $t_{2g}$ electrons, and includes the long-range (i) Coulomb potentials of defects and (ii) electron-electron interactions. We show that the rotation of occupied $t_{2g}$ orbitals, induced by the electric field of defects, is a very efficient perturbation that largely controls the suppression of orbital order in these com…
Realistic investigations of correlated electron systems with LDA + DMFT
2006
Conventional band structure calculations in the local density approximation (LDA) [1–3] are highly successful for many materials, but miss important aspects of the physics and energetics of strongly correlated electron systems, such as transition metal oxides and f-electron systems displaying, e.g., Mott insulating and heavy quasiparticle behavior. In this respect, the LDA + DMFT approach which merges LDA with a modern many-body approach, the dynamical mean-field theory (DMFT), has proved to be a breakthrough for the realistic modeling of correlated materials. Depending on the strength of the electronic correlation, a LDA + DMFT calculation yields the weakly correlated LDA results, a strong…
Quasi-continuous-time impurity solver for the dynamical mean-field theory with linear scaling in the inverse temperature
2013
We present an algorithm for solving the self-consistency equations of the dynamical mean-field theory (DMFT) with high precision and efficiency at low temperatures. In each DMFT iteration, the impurity problem is mapped to an auxiliary Hamiltonian, for which the Green function is computed by combining determinantal quantum Monte Carlo (BSS-QMC) calculations with a multigrid extrapolation procedure. The method is numerically exact, i.e., yields results which are free of significant Trotter errors, but retains the BSS advantage, compared to direct QMC impurity solvers, of linear (instead of cubic) scaling with the inverse temperature. The new algorithm is applied to the half-filled Hubbard mo…
Probing number squeezing of ultracold atoms across the superfluid-Mott insulator transition.
2005
The evolution of on-site number fluctuations of ultracold atoms in optical lattices is experimentally investigated by monitoring the suppression of spin-changing collisions across the superfluid-Mott insulator transition. For low atom numbers, corresponding to an average filling factor close to unity, large on-site number fluctuations are necessary for spin-changing collisions to occur. The continuous suppression of spin-changing collisions is thus a direct evidence for the emergence of number-squeezed states. In the Mott insulator regime, we find that spin-changing collisions are suppressed until a threshold atom number, consistent with the number where a Mott plateau with doubly-occupied …
Magnetic phase diagram of the anisotropic multi-band Hubbard model
2007
Using quantum Monte Carlo (QMC) simulations we determine the magnetic phase diagram of the anisotropic two-band Hubbard model within the dynamical mean-field theory (DMFT) in the important intermediate-coupling regime. We compare the QMC predictions with exact results from second-order weak-and strong-coupling perturbation theory. We find that the orbital-selective Mott transition (OSMT), which occurs in the fully frustrated case, is completely hidden in the antiferromagnetic (AF) ground state of the model. On the basis of our results, we discuss possible mechanisms of frustration. We also demonstrate the close relationship of the physics of the two-band Hubbard model in the orbital-selecti…
Orbital-selective Mott transitions in two-band Hubbard models
2006
The anisotropic two-orbital Hubbard model is investigated at low temperatures using high-precision quantum Monte Carlo (QMC) simulations within dynamical mean-field theory (DMFT). We demonstrate that two distinct orbital-selective Mott transitions (OSMTs) occur for a bandwidth ratio of 2 even without spin-flip contributions to the Hund exchange, and we quantify numerical errors in earlier QMC data which had obscured the second transition. The limit of small inter-orbital coupling is introduced via a new generalized Hamiltonian and studied using QMC and Potthoff's self-energy functional method, yielding insight into the nature of the OSMTs and the non-Fermi-liquid OSM phase and opening the p…
Fluorescent nanodiamonds encapsulated byCowpea Chlorotic Mottle Virus(CCMV) proteins for intracellular 3D-trajectory analysis
2021
Long-term tracking of nanoparticles to resolve intracellular structures and motions is essential to elucidate fundamental parameters as well as transport processes within living cells. Fluorescent nanodiamond (ND) emitters provide cell compatibility and very high photostability. However, high stability, biocompatibility, and cellular uptake of these fluorescent NDs under physiological conditions are required for intracellular applications. Herein, highly stable NDs encapsulated with Cowpea chlorotic mottle virus capsid proteins (ND-CP) are prepared. A thin capsid protein layer is obtained around the NDs, which imparts reactive groups and high colloidal stability, while retaining the opto-ma…
Passive and transpassive behaviour of Alloy 31 in a heavy brine LiBr solution
2013
The passive and transpassive behaviour of Alloy 31, a highly alloyed austenitic stainless steel (UNS N08031), has been investigated in a LiBr heavy brine solution (400 g/l) at 25 °C using potentiostatic polarisation combined with electrochemical impedance spectroscopy and Mott–Schottky analysis. The passive film formed on Alloy 31 has been found to be p-type and/or n-type in electronic character, depending on the film formation potential. The thickness of the film formed at potentials within the passive region increases linearly with applied potential. The film formed at transpassive potentials is thinner and more conductive than the film formed within the passive region. These observations…
Elastic scattering cross sections for 6Li and 7Li scattering by aluminum, silicon and titanium below 12 MeV at angles of 140∘ and 170∘
1999
Abstract Elastic scattering cross sections for 6Li and 7Li scattering by natural aluminum, silicon and titanium have been measured in the energy range of 4–11 MeV. Scattering angles were 140∘ and 170∘ for 6Li and 140∘ for 7Li. The threshold energies above which Rutherford backscattering becomes invalid have been determined. Above this threshold the cross sections decrease rapidly, rendering backscattering analysis impractical. For 7Li scattering by Al and Si the observed threshold values were higher than for 6Li scattering. This behavior was reversed for scattering by Ti. The findings were systematic for both scattering angles. The present cross section and threshold data have been compared…