&lt;title&gt;Oxgen-vacancy defects in PbTiO&lt;formula&gt;&lt;inf&gt;&lt;roman&gt;3&lt;/roman&gt;&lt;/inf&gt;&lt;/formula&gt; and BaTiO&lt;formula&gt;&lt;inf&gt;&lt;roman&gt;3&lt;/roman&gt;&lt;/inf&gt;&lt;/formula&gt; crystals: a quantum chemical study&lt;/title&gt;

Serrano, Sheyla; Duque, C.A.; Medina, Paul; Stashans, Arvids

doi:10.1117/12.515777

Cited by 6 publications

(1 citation statement)

References 32 publications

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“…12. It is worth noting that our method has been used successfully so far to study pure PbTiO 3 crystal 12 considering both cubic and tetragonal lattices as well as PbTiO 3 containing oxygen‐vacancy defects 13, 14 and PZT crystals 12, 15–17.…”

Section: Computational Detailsmentioning

confidence: 95%

H‐doped PbTiO₃: Structure and electronic properties

Stashans

Rivera

2006

Int J of Quantum Chemistry

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ABSTRACT:The geometry and electronic properties of the interstitial H atom in the tetragonal PbTiO 3 crystal have been studied using an advanced quantum chemical computer code developed for the modeling of crystals. The inserted H atom was found to bind to one of the O atoms and to form the hydroxyl, OOH group, with the interatomic distance equal to 0.93 Å and 1.00 Å for the hydroxyls containing O atom in the dimerized and nondimerized TiOOOTi chains, respectively. Atomic displacements in the vicinity of OOH complex are calculated and analyzed in relation to the H-produced changes upon the atomic charges in defective region. The role of H impurity on the ferroelectric polarization in the tetragonal PbTiO 3 is discussed in terms of the results obtained in our research and those presented in the other studies on this subject.

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Section: Computational Detailsmentioning

confidence: 95%

H‐doped PbTiO₃: Structure and electronic properties

Stashans

Rivera

2006

Int J of Quantum Chemistry

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Room temperature deposition of freestanding BaTiO3 films: temperature-induced irreversible structural and chemical relaxation

et al. 2022

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The room temperature aerosol deposition method is especially promising for the rapid deposition of ceramic thick films, making it interesting for functional components in energy, mobility, and telecommunications applications. Despite this, a number of challenges remain, such as an enhanced electrical conductivity and internal residual stresses in as-deposited films. In this work, a novel technique that integrates a sacrificial water-soluble buffer layer was used to fabricate freestanding ceramic thick films, which allows for direct observation of the film without influence of the substrate or prior thermal treatment. Here, the temperature-dependent chemical and structural relaxation phenomena in freestanding BaTiO3 films were directly investigated by characterizing the thermal expansion properties and temperature-dependent crystal structure as a function of oxygen partial pressure, where a clear nonlinear, hysteretic contraction was observed during heating, which is understood to be influenced by lattice defects. As such, aliovalent doping and atmosphere-dependent annealing experiments were used to demonstrate the influence of local chemical redistribution and oxygen vacancies on the thermal expansion, leading to insight into the origin of the high room temperature conductivity of as-deposited films as well as greater insight into the influence of the induced chemical, structural, and microstructural changes in room temperature deposited functional ceramic thick films. Graphical abstract

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Thermoluminescence properties of barium titanate prepared by solid-state reaction

Fasasi

Balogun

Fasasi

et al. 2007

Sensors and Actuators A: Physical

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<title>Oxgen-vacancy defects in PbTiO<formula><inf><roman>3</roman></inf></formula> and BaTiO<formula><inf><roman>3</roman></inf></formula> crystals: a quantum chemical study</title>

Cited by 6 publications

References 32 publications

H‐doped PbTiO₃: Structure and electronic properties

H‐doped PbTiO₃: Structure and electronic properties

Room temperature deposition of freestanding BaTiO3 films: temperature-induced irreversible structural and chemical relaxation

Thermoluminescence properties of barium titanate prepared by solid-state reaction

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<title>Oxgen-vacancy defects in PbTiO<formula><inf><roman>3</roman></inf></formula> and BaTiO<formula><inf><roman>3</roman></inf></formula> crystals: a quantum chemical study</title>

Cited by 6 publications

References 32 publications

H‐doped PbTiO3: Structure and electronic properties

H‐doped PbTiO3: Structure and electronic properties

Room temperature deposition of freestanding BaTiO3 films: temperature-induced irreversible structural and chemical relaxation

Thermoluminescence properties of barium titanate prepared by solid-state reaction

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Product

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About

H‐doped PbTiO₃: Structure and electronic properties

H‐doped PbTiO₃: Structure and electronic properties