Structure, phase transitions and optical properties of pure and rare earth doped BaCeO3, SrCeO3 prepared by inductive melting

Melekh, B. T.; Egorov, V. M.; Baǐkov, Yu. M.; Картенко, Н. Ф.; Filin, Yu. N.; Kompan, M. E.; Novak, I. I.; Venus, George; Кулик, В. Б.

doi:10.1016/s0167-2738(97)00093-3

Cited by 52 publications

(30 citation statements)

References 7 publications

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“…[40] and the unit cell volume is 339.96 Å 3 in [41]. Table 1 shows the unit cell parameters of undoped barium cerate at room temperature according to the review of Melekh et al [42].…”

Section: Crystal Structure Of Baceo 3 -Based Materialsmentioning

confidence: 99%

BaCeO3: Materials development, properties and application

Medvedev

Мурашкина

Demin

et al. 2014

Progress in Materials Science

333

158

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“…[40] and the unit cell volume is 339.96 Å 3 in [41]. Table 1 shows the unit cell parameters of undoped barium cerate at room temperature according to the review of Melekh et al [42].…”

Section: Crystal Structure Of Baceo 3 -Based Materialsmentioning

confidence: 99%

BaCeO3: Materials development, properties and application

Medvedev

Мурашкина

Demin

et al. 2014

Progress in Materials Science

333

158

View full text Add to dashboard Cite

“…However, in the case of BaCeO 3 , the substitution of Ce 4+ by trivalent ions is known to have little influence on the structure, even if a shift in the phase transition temperatures 64,65 is usually observed. This suggests that BCGO keeps the Pnma structure at zero and room temperature.…”

Section: Comparison With Experimentsmentioning

confidence: 99%

Thermodynamics of hydration and oxidation in the proton conductor Gd-doped barium cerate from density functional theory calculations

et al. 2012

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Hydration and oxidation of gadolinium-doped barium cerate, a system with highly promising properties when used as electrolyte for protonic ceramic fuel cells, are investigated by means of density functional calculations. The energy landscape of oxygen vacancies and interstitial protons in this strongly distorted orthorhombic perovskite is computed. Although the most stable sites for protons are found in the close vicinity of the dopant, the picture of a very complex energy landscape emerges, in which some sites far away from Gd are found more stable than other ones in its close vicinity, due to the highly distorted geometry of the host materials. The fully hydrated phase can be approximated by a structure with 16 local minima. Both hydration (water incorporation) and oxidation (oxygen incorporation) are found to be exothermic processes with reaction enthalpies of −1.34 eV/H 2 O molecule and −0.70 eV/O atom, respectively. The hole polaron resulting from the exothermic incorporation of oxygen is found localized on oxygens around the dopant (small polaron) and carries a spin magnetic moment. Finally, the competition between hydration and oxidation is studied and discussed as a function of oxygen and water partial pressures.

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“…This fact may be interpreted by a phase transition occurring in BaCeO 3 at ca. 770 K [25]. The activation energies were equal to 0.089 ± 0.037 eV and 0.433 ± 0.020 eV, at high and low temperatures, respectively.…”

Section: Resultsmentioning

confidence: 88%