Search results for "defect"
showing 10 items of 879 documents
Temperature- and illumination-induced charge-state change in divacancies of GaTe
2010
Temperature-dependent positron annihilation lifetime spectroscopy measurements have been performed in GaTe samples, with and without illumination. The average lifetime shows a monotonous temperature evolution but the lifetime decomposition shows a rich behavior. It is produced by two types of vacancy defects. The vacancy-type defects characterized by their shorter lifetime change their charge state below 100 K and when illuminating with light of an energy of 0.8 eV.
Low-temperature positron-lifetime studies of proton-irradiated silicon
1990
The positron-lifetime technique has been used to identify defects created in high-purity single-crystal silicon by irradiation with 12-MeV protons at 15 K, and the evolution of the defects has been studied by subsequent annealings between 20 and 650 K. Two clear annealing steps were seen in the samples, the first starting at 100 K and the other at 400 K. The first is suggested to be a result of the migration of free, negatively charged monovacancies, and the second is connected to the annealing of some vacancy-impurity complexes, probably negatively charged vacancy-oxygen pairs. The specific trapping rate of positrons to both of these negatively charged monovacancy-type defects has been fou…
Recombination luminescence of X-ray induced paramagnetic defects in BaY2F8
2020
This research is funded by the Latvian Council of Science , project “Novel transparent nanocomposite oxyfluoride materials for optical applications”, project No. LZP-2018/1–0335 . The crystal growth research was funded by the CNPq (Brazil), project NO 421581/2016–6 .
Reducing the irreducible: Dispersed metal atoms facilitate reduction of irreducible oxides.
2021
Oxide reducibility is a central concept quantifying the role of the support in catalysis. While reducible oxides are often considered catalytically active, irreducible oxides are seen as inert supports. Enhancing the reducibility of irreducible oxides has, however, emerged as an effective way to increase their catalytic activity while retaining their inherent thermal stability. In this work, we focus on the prospect of using single metal atoms to increase the reducibility of a prototypical irreducible oxide, zirconia. Based on extensive self-consistent DFT+U calculations, we demonstrate that single metal atoms significantly improve and tune the surface reducibility of zirconia. Detailed ana…
Surface termination effects on the oxygen reduction reaction rate at fuel cell cathodes
2018
This research was partly funded by the Latvian project IMIS2 with the computer resources provided by the High Performance Computing Centre Stuttgart (HLRS) (Project DEFTD 12939). The authors thank D. Gryaznov for fruitful discussions and M. Sokolov for technical assistance. MMK is grateful to the Office of the Director of National Science Foundation for support under the Independent Research and Development program. The ndings, conclusions, and recommendations expressed in this material are those of the authors and do not necessarily reect the views of NSF and other funding agencies.
First Principles Modeling of Pd-doped (La,Sr)(Co,Fe)O3Complex Perovskites
2016
(La,Sr)(Co,Fe)O3 (LSCF) perovskites are well known promising materials for cathodes of solid oxide fuel cells. In order to reduce cathode operational temperature, doping on B-sublattice with different metals was suggested. Indeed, as it was shown recently experimentally, doping with low Pd content increases oxygen vacancy concentration which is one of factors controlling oxygen transport in fuel cells. In this Communication, we modeled this material using first principles DFT calculations combined with supercell model. The charge density redistribution, density of states, and local lattice distortion around palladium ions are analyzed and reduction of the vacancy formation energy confirmed.
Defect Calculations for Yttrium Aluminum Perovskite and Garnet Crystals
2000
Native and impurity point defects in both Yttrium Aluminum Perovskite and Garnet crystals are studied in the framework of the pair-potential and the shell model approximations. The calculated formation energies for native defects suggest that the antisite disorder is preferred over the Frenkel and Schottky-like disorder in both YAP and YAG. In non-stoichiometric compounds, the calculated reaction energies indicate that excess of Y2O3 or Al2O3 is, most likely, to be accommodated by the formation of antisites rather than vacancies or interstitials in the lattice. Enthalpies of the reactions for impurity (Ca2+, Mg2+, Sr2+, Ba2+, Cr3+, Fe3+, Nd3+, Si4+) incorporation into both YAP and YAG latti…
A dilatometric study of the Lao.8Sr0.2MnO3 sintering behaviour
1997
Abstract The sintering behaviour of La0.8Sr0.2MnO3 has been studied by dilatometry between 1100 and 1800 K in various oxygen potentials [pure oxygen, air and nitrogen (PO2 = 1 × 10−5 bar)]. The starting material was prepared by spray pyrolysis of aqueous solutions of nitrates. Two classical sinter stages, neck formation and grain growth respectively, were evidenced from dilatometric curves and this result was corroborated by scanning electron microscopy (SEM) and X-ray diffraction (XRD) analyses. The rate of densification was found to be directly dependent on oxygen partial pressure, the best conditions being in nitrogen. These results are discussed in terms of vacancy diffusion and oxygen …
The Structural Disorder and Lattice Stability of (Ba,Sr)(Co,Fe)O3 Complex Perovskites
2011
The structural disorder and lattice stability of complex perovskite (Ba,Sr)(Co,Fe)O3, a promising cathode material for solid oxide fuel cells and oxygen permeation membranes, is explored by means of first principles DFT calculations. It is predicted that Ba and Sr ions easily exchange their lattice positions (A-cation disorder) similarly to Co and Fe ions (B-cation disorder). The cation antisite defects (exchange of A- and B-type cations) also have the low formation energy. The BSCF is predicted to exist in an equilibrium mixture of several phases and can decompose exothermically into the Ba- and Co-rich hexagonal (Ba,Sr)CoO3 and Sr- and Fe-rich cubic (Ba,Sr)FeO3 perovskites.
Hydrogen-Related Paramagnetic Centers in Ge-Doped Sol-Gel Silica Induced by γ-Ray Irradiation
2006
We have studied the generation mechanisms of H(II) paramagnetic centers in Ge-doped silica by investigating up to 104 mol ppm sol-gel Ge-doped silica materials. We have considered materials with the same concentrations of Ge but that are produced by two different densification routes that give rise to different concentrations of Ge-related oxygen deficient centers (GeODC(II)). These centers are characterized by an optical absorption band at ∼5.2 eV (B2 β band) and two related emissions at ∼3.2 eV and ∼4.3 eV. The GeODC(II) content was estimated by absorption and emission measurements. The H(II) centers were induced by room temperature γ-ray irradiation and their concentration was determined…