Effective size of vacancies in aliovalently doped SrTiO3 perovskites

Ubic, Rick; Tolman, Kevin R.; Chan, Kokfoong; Lundy, Nicole; Letourneau, Steven; Kriven, Waltraud M.

doi:10.1016/j.jallcom.2013.04.091

Cited by 32 publications

(42 citation statements)

References 45 publications

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“…Eq. (4) is similar to that reported previously [10,11] but, as it was derived from corrected lattice-constant data, is slightly more accurate than the earlier version. Significantly, Eq.…”

Section: Introductionsupporting

confidence: 87%

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Lattice-constant prediction and effect of vacancies in aliovalently doped perovskites

Ubic

Tolman

Talley

et al. 2015

Journal of Alloys and Compounds

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a b s t r a c tProcessing-structure relationships are at the heart of materials science, and predictive tools are essential for modern technological industries insofar as structure dictates properties. Point defects can have a profound effect on structure and consequently properties, but their effect on crystal chemistry is still not generally known or understood. None of the very few theoretical models which exist for perovskites are suited to the doped and defective ceramics most commonly used in commercial devices; therefore, a new empirical approach is presented here. A predictive model for the effective size of anions as well as cation vacancies and ultimately the pseudocubic lattice constant of such perovskites, based solely on published ionic radii data, has been developed here. The model can also be used to derive ionic radii of cations in twelvefold coordination. Vacancies have an effective size due to both bond relaxation and mutual repulsion of coordinating anions, and as expected this size scales with the host cation radius, but not in a straightforward way. The model is able to predict pseudocubic lattice constants, calculate the effective size of anions and cation vacancies, and identify the effects of both cation ordering and second-order Jahn Teller distortions. A lower limit on the tolerance factor of stable oxide perovskites is proposed.

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“…Eq. (4) is similar to that reported previously [10,11] but, as it was derived from corrected lattice-constant data, is slightly more accurate than the earlier version. Significantly, Eq.…”

Section: Introductionsupporting

confidence: 87%

“…This phenomenon was noted previously [9,11], but its cause was never investigated. In fact, the reason for the anomaly is based on the fact that ionic radii are affected by four factors.…”

Section: Introductionmentioning

confidence: 81%

Lattice-constant prediction and effect of vacancies in aliovalently doped perovskites

Ubic

Tolman

Talley

et al. 2015

Journal of Alloys and Compounds

Self Cite

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“…36,37 Here, we assumed that unfilled sites have the same effective cation radius as the equivalent filled sites due to the rigid octahedral framework. Ubic et al 48 discussed in detail the effective ionic radius of A-site vacancies in perovskite-structured ceramics where the octahedral framework is more compliant. They concluded that cation vacancies had a comparatively small effect on the lattice parameter.…”

Section: ) Crystal-chemical Frameworkmentioning

confidence: 99%

A Crystal-Chemical Framework for Relaxor versus Normal Ferroelectric Behavior in Tetragonal Tungsten Bronzes

et al. 2015

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Tetragonal tungsten bronzes (TTBs), an important class of oxides known to exhibit ferroelectricity, undergo complex distortions, including rotations of oxygen octahedra, which give rise to either incommensurately or commensurately modulated superstructures. Many TTBs display broad, frequency-dependent relaxor dielectric behavior rather than sharper frequency-independent normal ferroelectric anomalies, but the exact reasons that favor a particular type of dielectric response for a given composition remain unclear. In this contribution the influence of incommensurate/commensurate displacive modulations on the onset of relaxor/ferroelectric behavior in TTBs is assessed in the context of basic crystal-chemical factors, such as positional disorder, ionic radii and polarizabilities, and point defects. We present a predictive crystal-chemical model that rationalizes composition–structure–properties relations for a broad range of TTB systems.

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“…[1][2][3][4][5][6][7][8][9][10] These oxides allow ionic substitution on both A and B sites, which could promote intriguing electronic properties. For example, BaSnO 3 (BSO), a perovskite stannate, is a semiconductor with an indirect band gap in the range of from 3.1 to 3.4 eV [11,12] and crystallizes in a cubic structure with the space group Pm3m [ Fig.…”

Section: Introductionmentioning

confidence: 99%

Structural, electrical, and luminescence characteristics of vacuum-annealed epitaxial (Ba,La)SnO3 thin films

Anoop

Park

Lee

et al. 2015

Electron. Mater. Lett.

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Effective size of vacancies in aliovalently doped SrTiO3 perovskites

Cited by 32 publications

References 45 publications

Lattice-constant prediction and effect of vacancies in aliovalently doped perovskites

Lattice-constant prediction and effect of vacancies in aliovalently doped perovskites

A Crystal-Chemical Framework for Relaxor versus Normal Ferroelectric Behavior in Tetragonal Tungsten Bronzes

Structural, electrical, and luminescence characteristics of vacuum-annealed epitaxial (Ba,La)SnO3 thin films

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