Search results for "O3"

Systematic trends in (0 0 1) surface ab initio calculations of ABO 3 perovskites

2018

This work was supported by the Latvian Council of Science Grant No. 374/2012 and the Latvian National Research Program IMIS2. Many stimulating discussions with D. Vanderbilt, K.M. Rabe, M. Rohlfing, E. Heifets, J. Maier, G. Borstel and E.A. Kotomin are greatly acknowledged.

Comparative Ab Initio Calculations of ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) Surfaces

2020

We performed, for first time, ab initio calculations for the ReO2-terminated ReO3 (001) surface and analyzed systematic trends in the ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surfaces using first-principles calculations. According to the ab initio calculation results, all ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surface upper-layer atoms relax inwards towards the crystal bulk, all second-layer atoms relax upwards and all third-layer atoms, again, relax inwards. The ReO2-terminated ReO3 and ZrO2-terminated SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) surface band gaps at the &Gamma

Computational Studies on BaCeO3 and BaZrO3 Derivatives.

2011

Impedance investigation of BaCe0.85Y0.15O3-delta properties for hydrogen conductor in fuel cells

2012

International audience; The influence of the sintering conditions on the electrochemical properties of the proton conducting electrolyte BaCe0.85Y0.15O3-delta (BCY15) and Ni - based BCY15 cermet anode for application in high temperature proton conducting fuel cell are investigated by electrochemical impedance spectroscopy. The results show that at lower sintering temperatures due to the formation of parasitic Y2O3 phase an increase of both the electrolyte and electrode resistances is observed. This effect is strongly reduced by enhancement of the sintering temperature. The obtained BCY15 conductivity (sigma = 2.5x10(-2) S/cm at 700 degrees C) is comparable with that of the best proton condu…

First principles calculations of SrZrO3 bulk and ZrO2-terminated (001) surface F centers

2016

Abstract Using a supercell model and B3PW hybrid exchange-correlation functional in the framework of the density functional theory (DFT), as it is implemented in the CRYSTAL computer code, we performed ab initio calculations for the F -center located in the SrZrO 3 bulk and on the ZrO 2 -terminated (001) surface. According to the results of performed relaxation of atoms around the defect, two nearest Zr and four Sr atoms are repulsed, but all oxygen atoms are attracted towards both, the bulk and (001) surface F -center. The displacement magnitudes of atoms surrounding the bulk F -center are smaller than around the (001) surface F -center. The B3PW calculated SrZrO 3 bulk optical band gap (5…

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…

Influence of uniaxial pressure and aging on dielectric and ferroelectric properties of BaTiO3ceramics

2013

The effect of uniaxial pressure (0–3000 bar) applied parallel to the AC electric field and aging on dielectric and ferroelectric behavior of BaTiO3 ceramics were investigated. Applying uniaxial pressure leads to a reduction of the peak intensity of the electric permittivity (e) of the polarization as well as of the dielectric hysteresis. The peak intensity of e becomes diffused and shifts to a higher temperatures with increasing the pressure. The electrostrictive coefficient Q 11 and differential permittivity were evaluated from the obtained data. We interpreted our results based on the hardening of the soft-mode and domain switching processes under the action of pressure. The aging effect …

Carbocysteine counteracts the effects of cigarette smoke on cell growth and on the SIRT1/FoxO3 axis in bronchial epithelial cells

2016

Abstract Background Cigarette smoke may accelerate cellular senescence by increasing oxidative stress. Altered proliferation and altered expression of anti-aging factors, including SIRT1 and FoxO3, characterise cellular senescence. The effects of carbocysteine on the SIRT1/FoxO3 axis and on downstream molecular mechanisms in human bronchial epithelial cells exposed to cigarette smoke are largely unknown. Aims Aim of this study was to explore whether carbocysteine modulated SIRT1/FoxO3 axis, and downstream molecular mechanisms associated to cellular senescence, in a bronchial epithelial cell line (16-HBE) exposed to cigarette smoke. Methods 16HBE cells were stimulated with/without cigarette …

Efectos del desarrollo sostenible percibido por el consumidor. Una propuesta de modelo de hipermercados en Ecuador

2020

Resumen El objetivo de este trabajo fue analizar la incidencia del desarrollo sostenible sobre la cadena de efectos: valor percibido - capital de marca - lealtad. Para ello, se propone un modelo teórico de relaciones que se contrasta a partir de una muestra de 317 clientes de hiper mercados en Ecuador. Los resultados, aplicando una metodología exploratoria y confirmatoria, combinada con regresión por mínimos cuadrados parciales, mostraron que tanto las acciones de desarrollo sostenible como el valor percibido son pilares maestros sobre los que se puede apoyar la estrategia minorista. Ambas se muestran como variables clave por su naturaleza, en cuanto son multidimensio nales, y por su alcanc…

Thermal entanglement of a spin-1/2 Ising–Heisenberg model on a symmetrical diamond chain

2011

International audience; The entanglement quantum properties of a spin-1/2 Ising-Heisenberg model on a symmetrical diamond chain were analyzed. Due to the separable nature of the Ising-type exchange interactions between neighboring Heisenberg dimers, calculation of the entanglement can be performed exactly for each individual dimer. Pairwise thermal entanglement was studied in terms of the isotropic Ising-Heisenberg model and analytical expressions for the concurrence (as a measure of bipartite entanglement) were obtained. The effects of external magnetic field H and next-nearest neighbor interaction J(m) between nodal Ising sites were considered. The ground state structure and entanglement …