Chemical design of a new displacive-type ferroelectric

Itoh, Makoto; Hamasaki, Yosuke; Takashima, Hiroshi; Yokoi, Rie; Taguchi, Ayako; Moriwake, Hiroki

doi:10.1039/d1dt03693a

Cited by 12 publications

(12 citation statements)

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“…The mechanism of the tetragonal-to-cubic phase transition of BaTiO 3 could be explained by an order–disorder model, as shown in Scheme A. − On the other hand, the tetragonal-to-cubic phase transition is also achieved when Ti atoms are shifted to the center of the TiO 6 octahedra (i.e., reduction of distortion along the [111] direction). For example, it has been reported that the A-site cation substitution in ABO 3 perovskites induces Ti off-centering due to differences in the ionic size . Furthermore, doping of H – causes a large amount of electron doping at the same time.…”

Section: Resultsmentioning

confidence: 99%

“…For example, it has been reported that the A-site cation substitution in ABO 3 perovskites induces Ti off-centering due to differences in the ionic size. 27 Furthermore, doping of H − causes a large amount of electron doping at the same time. As a result, the TiO 6 distortion due to a second-order Jahn−Teller effect will be reduced.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…As a result, the TiO 6 distortion due to a second-order Jahn−Teller effect will be reduced. 27 Thus, doping of foreign elements into BaTiO 3 would reduce Ti off-centering, leading to a cubic phase, as shown in Scheme 1B. Because H − doping would affect not only soft phonon modes but also the substitution of anions with different sizes, further investigation of the BaTiO 3 local structure was needed to reveal the mechanism of the structural change.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

“…Furthermore, doping of H – causes a large amount of electron doping at the same time. As a result, the TiO 6 distortion due to a second-order Jahn–Teller effect will be reduced . Thus, doping of foreign elements into BaTiO 3 would reduce Ti off-centering, leading to a cubic phase, as shown in Scheme B.…”

Section: Resultsmentioning

confidence: 99%

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Influence of the Hydride Content on the Local Structure of a Perovskite Oxyhydride BaTiO_3–xH_x

et al. 2023

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The local structure of BaTiO 3 perovskite has been investigated for studying phase transitions by several groups. While it has been shown that H − doping into BaTiO 3 changes its long-range average crystal symmetry from tetragonal to cubic, factors contributing to the structural change have not been fully understood. In this work, we investigated the dependence of the local structure of BaTiO 3−x H x on the doped H − amount by means of Raman and X-ray absorption finestructure (XAFS) spectroscopy measurements. The x value of BaTiO 3−x H x could vary in the range of 0−0.5 by changing the amount of the CaH 2 precursor in the topochemical synthesis of BaTiO 3−x H x . Raman spectroscopy indicated that the cubic phase is induced in the initial tetragonal phase when the doped H − amount was relatively large (x ≥ 0.2). On the other hand, XAFS measurements revealed that the symmetry of the TiO 6 octahedral in BaTiO 3−x H x is strongly affected by the doped H − amount. The local distortion of the Ti [111] displacement is relaxed with an increase of H − , causing the tetragonal-to-cubic structural change.

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Section: Resultsmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Influence of the Hydride Content on the Local Structure of a Perovskite Oxyhydride BaTiO_3–xH_x

et al. 2023

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“…Perovskite-type ferroelectrics, such as BaTiO 3 , are widely recognized as displacement-type ferroelectrics. 1 These compounds were extensively explored in the 1960s and 1970s, particularly within the soft-phonon mode theory framework. 2 A character-istic feature of these materials is the occurrence of ferroelectric transitions in tandem with crystal tructural transitions.…”

Section: Introductionmentioning

confidence: 99%

Crystal structure and properties of perovskite-type rubidium niobate, a high-pressure phase of RbNbO₃

Yamamoto,

Murase,

Sato

et al. 2024

Dalton Trans.

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An Optimized KBe₂BO₃F₂‐Like Structure: The Unity of Deep‐Ultraviolet Transparency, Nonlinear Optical Property, and Ferroelectricity

Sha

Xiong

et al. 2022

Advanced Optical Materials

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However, most of the above materials could not generate DUV coherent lights, because the prerequisites of DUV NLO crystals include a large bandgap (absorption cutoff edge < 200 nm), a sufficient second harmonic generation (SHG) response (>1 × KH 2 PO 4 , KDP), and an adequate birefringence that could achieve the birefringence phase matching (BPM) condition. [9] Unfortunately, these properties usually could not unite as a whole, due to their mutual restriction. [10] Therefore, up to now, KBBF is the only one achieving DUV coherent output. [11] Its specific structure could bring the large bandgap (≈8.44 eV), the sufficient SHG response (0.49 pm V -1 ) and the adequate birefringence (0.085@546 nm), simultaneously, [12] while it also results in the layered habit, which seriously hinders the growth of crystals in large sizes. Although the 177.3 nm DUV laser has been achieved by the prism coupling technique, [12] its wide application is still challenging. To overcome the layered characteristic, many strategies were proposed, such as the optimization of KBBF structure and the exploration of new KBBF-like DUV NLO crystals. As for the optimization of KBBF structure, crystals, such as Sr 2 Be 2 B 2 O 7 , [13] NaBe 2 BO 3 F 2 , [14] NH 4 B e 2 BO 3 F 2 , [15] and γ-Be 2 BO 3 F, [15] were obtained, while in the aspect of new KBBF-like DUV NLO crystals, such as Zn 2 BO 3 (OH), [16] CsAlB 3 O 6 F, [17] and C(NH 2 ) 3 SO 3 F, [18] were also found. However, the achievement of DUV coherent output is still difficult. Therefore, it is urgent to develop new DUV NLO crystals.Thus, a new strategy with an optimized KBBF-like structure based on the quasi-phase matching (QPM) principle is proposed. As for QPM, the modulation of NLO coefficients can be realized by the periodically structural design. [19] Besides, in contrast with BPM, QPM could make use of the maximum NLO coefficient, without any walk-off effect and short-wave matching limit in principle. [20] For QPM, the ferroelectric are always an optimal select, in which a periodic polarization structure can be obtained by an external electric field polarization method. [21] Therefore, this strategy aims at designing an optimized KBBF-like ferroelectric. First, the introduction of covalent bonds by replacing the triangular [BO 3 ] groups with tetrahedral groups could completely eliminate the layered characteristic, inheriting a large bandgap and an adequate SHG response from KBBF structure at the same time. Besides, the At present, only KBe 2 BO 3 F 2 (KBBF) can effectively realize a deep-ultraviolet (DUV) coherent output, while the layered growth habit seriously hinders its application. Here, a new design strategy with an optimized KBBF-like structure based on the quasi-phase matching principle is proposed. Thus, the first KBBF-like ferroelectric, Li 2 KRb(SO 4 ) 2 , is designed. It exhibits a short DUV absorption cutoff edge of 163 nm, a large nonlinear optical (NLO) effect of 1.7 × KH 2 PO 4 under a 1064 nm laser, and typical ferroelectricity. More importantly, it completely eli...

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Chemical design of a new displacive-type ferroelectric

Abstract: Since the discovery of the ferroelectric perovskite-type oxide BaTiO3 in 1943, numerous materials have been surveyed as candidates for new ferroelectrics. Perovskite-type materials have played a leading role in basic...

Cited by 12 publications

References 159 publications

Influence of the Hydride Content on the Local Structure of a Perovskite Oxyhydride BaTiO_3–xH_x

Influence of the Hydride Content on the Local Structure of a Perovskite Oxyhydride BaTiO_3–xH_x

Crystal structure and properties of perovskite-type rubidium niobate, a high-pressure phase of RbNbO₃

An Optimized KBe₂BO₃F₂‐Like Structure: The Unity of Deep‐Ultraviolet Transparency, Nonlinear Optical Property, and Ferroelectricity

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Chemical design of a new displacive-type ferroelectric

Abstract: Since the discovery of the ferroelectric perovskite-type oxide BaTiO3 in 1943, numerous materials have been surveyed as candidates for new ferroelectrics. Perovskite-type materials have played a leading role in basic...

Cited by 12 publications

References 159 publications

Influence of the Hydride Content on the Local Structure of a Perovskite Oxyhydride BaTiO3–xHx

Influence of the Hydride Content on the Local Structure of a Perovskite Oxyhydride BaTiO3–xHx

Crystal structure and properties of perovskite-type rubidium niobate, a high-pressure phase of RbNbO3

An Optimized KBe2BO3F2‐Like Structure: The Unity of Deep‐Ultraviolet Transparency, Nonlinear Optical Property, and Ferroelectricity

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Influence of the Hydride Content on the Local Structure of a Perovskite Oxyhydride BaTiO_3–xH_x

Influence of the Hydride Content on the Local Structure of a Perovskite Oxyhydride BaTiO_3–xH_x

Crystal structure and properties of perovskite-type rubidium niobate, a high-pressure phase of RbNbO₃

An Optimized KBe₂BO₃F₂‐Like Structure: The Unity of Deep‐Ultraviolet Transparency, Nonlinear Optical Property, and Ferroelectricity