Defect chemistry and dielectric properties of Yb3+: CaTi O3 perovskite

M. Bassoli, M. T. Buscaglia, C. Bottino, V. Buscaglia, M. Molinari, F. Maglia, G. Parravicini, M. Dapiaggi

Research output: Contribution to journalArticle

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Abstract

The defect chemistry of Yb3+:CaTi O3 solid solutions has been investigated both theoretically and experimentally. Three different incorporation mechanisms with similar solution energy were predicted for Yb3+ by atomistic simulation: (i) Ca site substitution with Ca vacancy compensation; (ii) Ti site substitution with O vacancy compensation; (iii) simultaneous substitution at both Ca and Ti sites with self-compensation. X-ray diffraction and scanning electron microscopy results strongly support the possibility to realize the above defect chemistries in CaTi O3 by changing the CaTi ratio to force Yb3+ on the Ca site (CaTi<1), on Ti site (CaTi>1), or on both sites (CaTi=1) according to the calculations. The temperature dependence of the relative dielectric constant (102 - 105 Hz) of ceramics corresponding to predominant Yb substitution either at the Ca site or the Ti site is qualitatively similar to that of undoped CaTi O3. The Curie-Weiss temperature is shifted to more negative values in comparison to CaTi O3, suggesting that the compositions Ca1-32x Ybx Ti O3 and Ca Ybx Ti1-x O3 are further driven away from the ferroelectric instability. In contrast, the dielectric properties (102 - 105 Hz) of ceramics corresponding to Ca1-x2 Ybx Ti1-x2 O3 are radically different. The relative dielectric constant is increased of about one order of magnitude (2200 at 30 K), is almost independent of temperature, with a maximum variation of 20% in range of 20-300 K, and shows frequency dispersion above 150 K. The loss tangent at 20-300 K is <5% for frequencies 1 kHz. The possible mechanism for the observed dielectric behavior is discussed.

LanguageEnglish
Article number014104
JournalJournal of Applied Physics
Volume103
Issue number1
DOIs
Publication statusPublished - 1 Jan 2008
Externally publishedYes

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dielectric properties
substitutes
chemistry
defects
ceramics
permittivity
tangents
solid solutions
temperature dependence
scanning electron microscopy
temperature
diffraction
x rays
simulation
energy

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Bassoli, M., Buscaglia, M. T., Bottino, C., Buscaglia, V., Molinari, M., Maglia, F., ... Dapiaggi, M. (2008). Defect chemistry and dielectric properties of Yb3+: CaTi O3 perovskite. Journal of Applied Physics, 103(1), [014104]. https://doi.org/10.1063/1.2828149
Bassoli, M. ; Buscaglia, M. T. ; Bottino, C. ; Buscaglia, V. ; Molinari, M. ; Maglia, F. ; Parravicini, G. ; Dapiaggi, M. / Defect chemistry and dielectric properties of Yb3+ : CaTi O3 perovskite. In: Journal of Applied Physics. 2008 ; Vol. 103, No. 1.
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abstract = "The defect chemistry of Yb3+:CaTi O3 solid solutions has been investigated both theoretically and experimentally. Three different incorporation mechanisms with similar solution energy were predicted for Yb3+ by atomistic simulation: (i) Ca site substitution with Ca vacancy compensation; (ii) Ti site substitution with O vacancy compensation; (iii) simultaneous substitution at both Ca and Ti sites with self-compensation. X-ray diffraction and scanning electron microscopy results strongly support the possibility to realize the above defect chemistries in CaTi O3 by changing the CaTi ratio to force Yb3+ on the Ca site (CaTi<1), on Ti site (CaTi>1), or on both sites (CaTi=1) according to the calculations. The temperature dependence of the relative dielectric constant (102 - 105 Hz) of ceramics corresponding to predominant Yb substitution either at the Ca site or the Ti site is qualitatively similar to that of undoped CaTi O3. The Curie-Weiss temperature is shifted to more negative values in comparison to CaTi O3, suggesting that the compositions Ca1-32x Ybx Ti O3 and Ca Ybx Ti1-x O3 are further driven away from the ferroelectric instability. In contrast, the dielectric properties (102 - 105 Hz) of ceramics corresponding to Ca1-x2 Ybx Ti1-x2 O3 are radically different. The relative dielectric constant is increased of about one order of magnitude (2200 at 30 K), is almost independent of temperature, with a maximum variation of 20{\%} in range of 20-300 K, and shows frequency dispersion above 150 K. The loss tangent at 20-300 K is <5{\%} for frequencies 1 kHz. The possible mechanism for the observed dielectric behavior is discussed.",
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Bassoli, M, Buscaglia, MT, Bottino, C, Buscaglia, V, Molinari, M, Maglia, F, Parravicini, G & Dapiaggi, M 2008, 'Defect chemistry and dielectric properties of Yb3+: CaTi O3 perovskite', Journal of Applied Physics, vol. 103, no. 1, 014104. https://doi.org/10.1063/1.2828149

Defect chemistry and dielectric properties of Yb3+ : CaTi O3 perovskite. / Bassoli, M.; Buscaglia, M. T.; Bottino, C.; Buscaglia, V.; Molinari, M.; Maglia, F.; Parravicini, G.; Dapiaggi, M.

In: Journal of Applied Physics, Vol. 103, No. 1, 014104, 01.01.2008.

Research output: Contribution to journalArticle

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T1 - Defect chemistry and dielectric properties of Yb3+

T2 - Journal of Applied Physics

AU - Bassoli, M.

AU - Buscaglia, M. T.

AU - Bottino, C.

AU - Buscaglia, V.

AU - Molinari, M.

AU - Maglia, F.

AU - Parravicini, G.

AU - Dapiaggi, M.

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N2 - The defect chemistry of Yb3+:CaTi O3 solid solutions has been investigated both theoretically and experimentally. Three different incorporation mechanisms with similar solution energy were predicted for Yb3+ by atomistic simulation: (i) Ca site substitution with Ca vacancy compensation; (ii) Ti site substitution with O vacancy compensation; (iii) simultaneous substitution at both Ca and Ti sites with self-compensation. X-ray diffraction and scanning electron microscopy results strongly support the possibility to realize the above defect chemistries in CaTi O3 by changing the CaTi ratio to force Yb3+ on the Ca site (CaTi<1), on Ti site (CaTi>1), or on both sites (CaTi=1) according to the calculations. The temperature dependence of the relative dielectric constant (102 - 105 Hz) of ceramics corresponding to predominant Yb substitution either at the Ca site or the Ti site is qualitatively similar to that of undoped CaTi O3. The Curie-Weiss temperature is shifted to more negative values in comparison to CaTi O3, suggesting that the compositions Ca1-32x Ybx Ti O3 and Ca Ybx Ti1-x O3 are further driven away from the ferroelectric instability. In contrast, the dielectric properties (102 - 105 Hz) of ceramics corresponding to Ca1-x2 Ybx Ti1-x2 O3 are radically different. The relative dielectric constant is increased of about one order of magnitude (2200 at 30 K), is almost independent of temperature, with a maximum variation of 20% in range of 20-300 K, and shows frequency dispersion above 150 K. The loss tangent at 20-300 K is <5% for frequencies 1 kHz. The possible mechanism for the observed dielectric behavior is discussed.

AB - The defect chemistry of Yb3+:CaTi O3 solid solutions has been investigated both theoretically and experimentally. Three different incorporation mechanisms with similar solution energy were predicted for Yb3+ by atomistic simulation: (i) Ca site substitution with Ca vacancy compensation; (ii) Ti site substitution with O vacancy compensation; (iii) simultaneous substitution at both Ca and Ti sites with self-compensation. X-ray diffraction and scanning electron microscopy results strongly support the possibility to realize the above defect chemistries in CaTi O3 by changing the CaTi ratio to force Yb3+ on the Ca site (CaTi<1), on Ti site (CaTi>1), or on both sites (CaTi=1) according to the calculations. The temperature dependence of the relative dielectric constant (102 - 105 Hz) of ceramics corresponding to predominant Yb substitution either at the Ca site or the Ti site is qualitatively similar to that of undoped CaTi O3. The Curie-Weiss temperature is shifted to more negative values in comparison to CaTi O3, suggesting that the compositions Ca1-32x Ybx Ti O3 and Ca Ybx Ti1-x O3 are further driven away from the ferroelectric instability. In contrast, the dielectric properties (102 - 105 Hz) of ceramics corresponding to Ca1-x2 Ybx Ti1-x2 O3 are radically different. The relative dielectric constant is increased of about one order of magnitude (2200 at 30 K), is almost independent of temperature, with a maximum variation of 20% in range of 20-300 K, and shows frequency dispersion above 150 K. The loss tangent at 20-300 K is <5% for frequencies 1 kHz. The possible mechanism for the observed dielectric behavior is discussed.

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Bassoli M, Buscaglia MT, Bottino C, Buscaglia V, Molinari M, Maglia F et al. Defect chemistry and dielectric properties of Yb3+: CaTi O3 perovskite. Journal of Applied Physics. 2008 Jan 1;103(1). 014104. https://doi.org/10.1063/1.2828149