Compact Li-doped Gd2Ti2O7 prepared with LiO0.5 self-flux

Wen, Liang; Hsieh, He-Yen; Chang, Shiuh-Ming; Lin, Ming-Kuem; Lee, Y.H.; Su, W.P.; Kao, H.-C.I.; Sheu, Hwo Shuenn; Jang, Ling Yun; Lee, M.C.; Lee, Y.S.

doi:10.1016/j.materresbull.2013.10.050

Cited by 4 publications

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“…Pyrochlore compounds are interesting due to their different physical properties, which depend on the chemical composition and the applied method of synthesis. The wide range of the cationic radius ratio 1.46 < r (A 3+ )/ r (B 4+ ) < 1.80 (“pyrochlore field” for A 3+ 2 B 4+ 2 O 7 ), the possibility of the substitution either A- or B-site atoms, , and stability with the presence of vacancies , allow designing new pyrochlore compounds with miscellaneous properties . Bismuth titanate pyrochlore Bi 2 Ti 2 O 7 (BTO) is such an outstanding example. − New doped BTO pyrochlores may be potentially used as dielectric materials at room temperatures, − as mixed electronic-ionic conductors at intermediate temperatures for developing electrochemical devices, as luminescence compounds, − and in photocatalytic applications. − …”

Section: Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

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Ab Initio and Experimental Insights on Structural, Electronic, Optical, and Magnetic Properties of Cr-Doped Bi₂Ti₂O₇

et al. 2019

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Combined ab initio and experimental study of Cr doping into bismuth titanate pyrochlore was carried out for the first time. Accurate firstprinciples density functional theory calculations were performed considering a Hubbard U correction (DFT+U) to account for on-site Coulomb interactions of the Cr 3d states. The possibility to synthesize a novel pyrochlore-type compound with a high dopant content Bi 1.5 Cr 0.5 Ti 2 O 7 (Bi site doping) in a fine powder state was shown via coprecipitation method, while the single-phase Bi 2 Ti 1.5 Cr 0.5 O 7 (Ti site doping) could not be obtained. Detailed descriptions of thermostability, structural, optoelectronic, and magnetic properties of Cr-doped pyrochlores in the fine (particles size 100− 300 nm) and "bulk" (1−50 μm) powder states are presented based on the well-matched results of theoretical and experimental investigations. According to the Rietveld refinement of the X-ray diffraction data, Bi 1.5 Cr 0.5 Ti 2 O 7 compound is an A-site deficient pyrochlore (Bi 1.38 Cr 0.30 )-(Ti 1.84 Cr 0.16 )O 6.44 with chromium distribution between both cationic sites. Metastability of fine powder Cr-containing pyrochlore phase was revealed during long-thermal annealing, while the bulk powder sample was stable up to its melting point 1230 °C. According to the study of electronic structure and optical properties, Cr-doped pyrochlores are wide-band semiconductors with light absorption in the range of 300−500 nm and perspective as photocatalytic active materials under visible light irradiation. Paramagnetic behavior with effective magnetic moment 3.92 μB (Bi 1.6 Cr 0.1 Ti 2 O 7−δ ) and 3.01 μB (Bi 1.5 Cr 0.5 Ti 2 O 7 ) was experimentally observed. All chromium in magnetically diluted pyrochlore Bi 1.6 Cr 0.1 Ti 2 O 7−δ exists in the form of Cr 3+ monomers, whereas in the more concentrated magnetic Bi 1.5 Cr 0.5 Ti 2 O 7 composition Cr 3+ -O-Cr 3+ dimers may also be present, with a fraction equal to 0.39. This investigation constitutes the first approach to the electronic, structural, optical, and magnetic properties of d-elements doped bismuth titanate pyrochlores from experimental and theoretical viewpoints, emphasizing the power of DFT+U to provide insights and to complement the experimental characterization of these new compounds.

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Section: Introductionmentioning

confidence: 99%

Section: ■ Introductionmentioning

confidence: 99%

Ab Initio and Experimental Insights on Structural, Electronic, Optical, and Magnetic Properties of Cr-Doped Bi₂Ti₂O₇

et al. 2019

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Preparation and electrical properties of pyrochlore R2(ZrTi)O7 for solid oxide fuel cell electrolyte

Wen¹,

Li²,

Chen³

et al. 2023

Journal of Energy Storage

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Bismuth titanate pyrochlores doped by alkaline earth elements: First-principles calculations and experimental study

et al. 2018

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Compact Li-doped Gd2Ti2O7 prepared with LiO0.5 self-flux

Cited by 4 publications

References 32 publications

Ab Initio and Experimental Insights on Structural, Electronic, Optical, and Magnetic Properties of Cr-Doped Bi₂Ti₂O₇

Ab Initio and Experimental Insights on Structural, Electronic, Optical, and Magnetic Properties of Cr-Doped Bi₂Ti₂O₇

Preparation and electrical properties of pyrochlore R2(ZrTi)O7 for solid oxide fuel cell electrolyte

Bismuth titanate pyrochlores doped by alkaline earth elements: First-principles calculations and experimental study

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Compact Li-doped Gd2Ti2O7 prepared with LiO0.5 self-flux

Cited by 4 publications

References 32 publications

Ab Initio and Experimental Insights on Structural, Electronic, Optical, and Magnetic Properties of Cr-Doped Bi2Ti2O7

Ab Initio and Experimental Insights on Structural, Electronic, Optical, and Magnetic Properties of Cr-Doped Bi2Ti2O7

Preparation and electrical properties of pyrochlore R2(ZrTi)O7 for solid oxide fuel cell electrolyte

Bismuth titanate pyrochlores doped by alkaline earth elements: First-principles calculations and experimental study

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Ab Initio and Experimental Insights on Structural, Electronic, Optical, and Magnetic Properties of Cr-Doped Bi₂Ti₂O₇

Ab Initio and Experimental Insights on Structural, Electronic, Optical, and Magnetic Properties of Cr-Doped Bi₂Ti₂O₇