Search results for "Gap"
showing 10 items of 1144 documents
Screening the bulk properties and reducibility of Fe-doped Mn2O3 from first principles calculations
2017
Abstract Manganese oxides, particularly Mn 2 O 3 , have demonstrated great potential for oxygen carrier materials in chemical looping applications. The application of these materials in the industrial scale is hindered by thermodynamic restrictions related to the reoxidation process. This disadvantage can be overcome by doping the oxide with a guest cation. Iron is one of the most promising dopants, but the atomic-level understanding of its effects on the properties of α-Mn 2 O 3 is incomplete. Herein, we report a systematic GGA+U study of the bulk properties and reducibility of Fe x Mn 2-x O 3 (0 ≤ x ≤ 2) as a function of Fe dopant concentration. In particular, we focus on a representative…
Structure and dynamics of CaO films: A computational study of an effect of external static electric field
2017
Oxide films play a significant role in a wide range of industrial fields, mostly due to the thickness-dependent variation of their properties. Recently, it has been proposed based on the experimental study that carrier transport in CaO films proceeds via strong phonon excitations with a variable signal depending on the film thickness. In this paper, we report a detailed investigation in the frame of the density functional theory of structural and electronic properties of freestanding and Mo(100)-supported CaO films, as well as phonons therein, as functions of the film thickness and intensity of the external static electric field. Our calculations demonstrate that phonon frequencies negligib…
Influence of the filling factor on the spectral properties of plasmonic crystals
2006
Plasmonics crystals (PCs) comprised of finite-size triangular lattices of gold bumps deposited on a gold thin film are studied by means of a near-field optical microscope. The plasmonic crystals fabricated by electron-beam lithography are illuminated by an incident surface plasmon polariton excited in the Kretschmann-Raether configuration at the gold/air thin-film interface for incident free-space wavelengths in the range $740--820\phantom{\rule{0.3em}{0ex}}\mathrm{nm}$. Based on the measurement of the surface plasmon polariton (SPP) damping distance in the crystals, the existence of a band gap for an incident SPP traveling along the two symmetry axes $\ensuremath{\Gamma}M$ and $\ensuremath…
A large-energy-gap oxide topological insulator based on the superconductor BaBiO3
2013
Mixed-valent perovskite oxides based on BaBiO3 (BBO) are, like cuperates, well-known high-Tc superconductors. Recent ab inito calculations have assigned the high-Tc superconductivity to a correlation-enhanced electron--phonon coupling mechanism, stimulating the prediction and synthesis of new superconductor candidates among mixed-valent thallium perovskites. Existing superconductivity has meant that research has mainly focused on hole-doped compounds, leaving electron-doped compounds relatively unexplored. Here we demonstrate through ab inito calculations that BBO emerges as a topological insulator (TI) in the electron-doped region, where the spin-orbit coupling (SOC) effect is significant.…
Effect of linker distribution in the photocatalytic activity of multivariate mesoporous crystals
2021
The use of Metal-Organic Frameworks as crystalline matrices for the synthesis of multiple component or multivariate solids by the combination of different linkers into a single material has emerged as a versatile route to tailor the properties of single-component phases or even access new functions. This approach is particularly relevant for Zr6-MOFs due to the synthetic flexibility of this inorganic node. However, the majority of materials are isolated as polycrystalline solids, which are not ideal to decipher the spatial arrangement of parent and exchanged linkers for the formation of homogeneous structures or heterogeneous domains across the solid. Here we use high-throughput methodologi…
Electron delocalization in mixed-valence Keggin polyoxometalates. Ab initio calculation of the local effective transfer integrals and its consequence…
2002
We present a quantitative evaluation of the influence of the electron transfer on the magnetic properties of mixed-valence polyoxometalates reduced by two electrons. For that purpose, we extract from valence-spectroscopy ab initio calculations on embedded fragments the value of the transfer integrals between W nearest-neighbor atoms in a mixed-valence alphaPW(12)O(40) polyoxowolframate Keggin anion. In contradiction with what is usually assumed, we show that the electron transfer between edge-sharing and corner-sharing WO(6) octahedra have very close values. Considering fragments of various ranges, we analyze the accuracy of calculations on fragments based on only two WO(5) pyramids which s…
Bioelectrical model of head-tail patterning based on cell ion channels and intercellular gap junctions
2020
Robust control of anterior-posterior axial patterning during regeneration is mediated by bioelectric signaling. However, a number of systems-level properties of bioelectrochemical circuits, including stochastic outcomes such as seen in permanently de-stabilized "cryptic" flatworms, are not completely understood. We present a bioelectrical model for head-tail patterning that combines single-cell characteristics such as membrane ion channels with multicellular community effects via voltage-gated gap junctions. It complements the biochemically-focused models by describing the effects of intercellular electrochemical coupling, cutting plane, and gap junction blocking of the multicellular ensemb…
Effect of pressure on structural properties and energy band gaps of γ-InSe
2003
We have investigated theoretically the effect of hydrostatic pressure on interatomic bond lengths and energy band gaps of γ-InSe. Total energy calculations were performed using the linear augmented plane wave (LAPW) method, taking into account scalar relativistic corrections as well as spin-orbit coupling. Internal structural parameters were optimized for different pressures by adopting as input the unit cell parameters known from experiment. Our theoretical results for the nearest-neighbor In-Se bond length are in excellent agreement with a recent experimental determination from high-pressure EXAFS measurements. The covalent In-In bond is found to be more compressible than the partially io…
Une histoire complète et méthodique des théâtres de Rouen publiée par le docteur Jules-Édouard Bouteiller entre 1860 et 1880
2017
International audience; Une histoire complète et méthodique des théâtres de Rouen est un ouvrage incontournable pour les Rouennais, curieux, érudits ou historiens du théâtre. Il s’inscrit plus généralement dans un vaste mouvement national qui consiste à publier des études locales sur l’histoire des théâtres de France dans la seconde moitié du xixe siècle et dans la première moitié du xxe siècle. Il est également l’un des premiers à paraître en 1860 et semble être considéré comme un modèle du genre, qui inspirera d’autres études, notamment celle sur les théâtres du Havre de Charles Vesque. Cet article propose dans un premier temps de reconstituer le parcours de son auteur, Jules-Édouard Bout…
Microglial involvement in neuroplastic changes following focal brain ischemia in rats.
2009
The pathogenesis of ischemic stroke is a complex sequence of events including inflammatory reaction, for which the microglia appears to be a major cellular contributor. However, whether post-ischemic activation of microglial cells has beneficial or detrimental effects remains to be elucidated, in particular on long term brain plasticity events. The objective of our study was to determine, through modulation of post-stroke inflammatory response, to what extent microglial cells are involved in some specific events of neuronal plasticity, neurite outgrowth and synaptogenesis. Since microglia is a source of neurotrophic factors, the identification of the brain-derived neurophic factor (BDNF) as…