Ferroelectric soft mode of polar<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi>ZnTiO</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:math>investigated by Raman spectroscopy at high pressure

Ruiz‐Fuertes, J.; Winkler, Björn; Bernert, Thomas; Bayarjargal, Lkhamsuren; Morgenroth, Wolfgang; Koch-Mueller, M.; Refson, Keith; Milman, Victor; Tamura, Nobumichi

doi:10.1103/physrevb.91.214110

Cited by 16 publications

(10 citation statements)

References 47 publications

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“…In this structure, both cations move along the trigonal axis c, thus producing a spontaneous polarization reinforced by a second-order Jahn-Teller (SOJT) distortion due to Ti 4+ (d 0 ) [27]. The paraelectric parent structure of ZnTiO 3 is the ilmenite (Il)-type phase (hexagonal space group R-3), which is the stable phase under ambient conditions [28]. The crystalline and phase transformation behaviors of ZnTiO 3 have systematically been investigated by various authors regarding several synthesis methods, Ti:Zn precursor molar ratios, and calcination temperatures [29][30][31][32][33][34][35].…”

Section: Introductionmentioning

confidence: 99%

DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101)

et al. 2021

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The search for alternative materials with high dye adsorption capacity, such as methylene blue (MB), remains the focus of current studies. This computational study focuses on oxides ZnTiO3 and TiO2 (anatase phase) and on their adsorptive properties. Computational calculations based on DFT methods were performed using the Viena Ab initio Simulation Package (VASP) code to study the electronic properties of these oxides. The bandgap energy values calculated by the Hubbard U (GGA + U) method for ZnTiO3 and TiO2 were 3.17 and 3.21 eV, respectively, which are consistent with the experimental data. The most favorable orientation of the MB adsorbed on the surface (101) of both oxides is semi-perpendicular. Stronger adsorption was observed on the ZnTiO3 surface (−282.05 kJ/mol) than on TiO2 (–10.95 kJ/mol). Anchoring of the MB molecule on both surfaces was carried out by means of two protons in a bidentate chelating (BC) adsorption model. The high adsorption energy of the MB dye on the ZnTiO3 surface shows the potential value of using this mixed oxide as a dye adsorbent for several technological and environmental applications.

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Section: Introductionmentioning

confidence: 99%

DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101)

et al. 2021

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“…Figure 5 f shows the HAADF and BF STEM images of a nanotube of greater crystallinity. The structure of the zone between the high contrasted fringes, where many very small particles are apparent, points to the replacement of water molecules in the original nanotubes by intercalated zinc species, Figure S15 in ESI shows abundant nucleated ZnO NPs obtained setting the ALD chamber at RT instead of 120 °C 76 .…”

Section: Resultsmentioning

confidence: 99%

ZnO nucleation into trititanate nanotubes by ALD equipment techniques, a new way to functionalize layered metal oxides

Moreno

Arredondo

Ramasse

et al. 2021

Sci Rep

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In this contribution, we explore the potential of atomic layer deposition (ALD) techniques for developing new semiconductor metal oxide composites. Specifically, we investigate the functionalization of multi-wall trititanate nanotubes, H2Ti3O7 NTs (sample T1) with zinc oxide employing two different ALD approaches: vapor phase metalation (VPM) using diethylzinc (Zn(C2H5)2, DEZ) as a unique ALD precursor, and multiple pulsed vapor phase infiltration (MPI) using DEZ and water as precursors. We obtained two different types of tubular H2Ti3O7 species containing ZnO in their structures. Multi-wall trititanate nanotubes with ZnO intercalated inside the tube wall sheets were the main products from the VPM infiltration (sample T2). On the other hand, MPI (sample T3) principally leads to single-wall nanotubes with a ZnO hierarchical bi-modal functionalization, thin film coating, and surface decorated with ZnO particles. The products were mainly characterized by electron microscopy, energy dispersive X-ray, powder X-ray diffraction, Fourier transform infrared spectroscopy, and X-ray photoelectron spectroscopy. An initial evaluation of the optical characteristics of the products demonstrated that they behaved as semiconductors. The IR study revealed the role of water, endogenous and/or exogenous, in determining the structure and properties of the products. The results confirm that ALD is a versatile tool, promising for developing tailor-made semiconductor materials.

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“…Although CaMnTi 2 O 6 has almost six times more Raman active modes than polar ZnTiO 3 [22] in the LiNbO 3 -type structure, the Raman spectra of these two compounds mutually resemble each other. This is reasonable if we consider that the polar crystal structures of both CaMnTi 2 O 6 and ZnTiO 3 are related to the perovskite structure.…”

Section: B Raman Spectroscopymentioning

confidence: 99%

“…Different from CaMnTi 2 O 6 , in polar ZnTiO 3 [22] or MnTiO 3 [24] the ν 2 [A 1 (2)] Raman mode vanishes in the first-order phase transition, while in CaMnTi 2 O 6 it stays and hardens as an indication of a less abrupt phase transformation. In fact, the behavior observed in CaMnTi 2 O 6 was previously reported in other pressure-induced second-order phase transitions [25] and indicates that even though the mode softening up to the phase transition is not driving the phase transition, it is sensitive to the motion of the ions involved in the transition process.…”

Section: B Raman Spectroscopymentioning

confidence: 99%

“…In polar ZnTiO 3 [22,23] ion at rest; ν 11 is another A 1 mode that consists of a rocking mode of the oxygen octahedral framework with Ti 4+ and Zn 2+ at rest, and ν 12 is the LO mode of ν 11 . As ν 2 and ν 11 are pure TiO 6 modes, it is reasonable to assume that they have a similar eigenvector in both compounds, and therefore, we tentatively assign them to A 1 modes in CaMnTi 2 O 6 as well.…”

Section: B Raman Spectroscopymentioning

confidence: 99%

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Ambient-temperature high-pressure-induced ferroelectric phase transition in CaMnTi2O6

et al. 2017

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The ferroelectric to paraelectric phase transition of multiferroic CaMnTi 2 O 6 has been investigated at high pressures and ambient temperature by second-harmonic generation (SHG), Raman spectroscopy, and powder and single-crystal x-ray diffraction. We have found that CaMnTi 2 O 6 undergoes a pressure-induced structural phase transition (P 4 2 mc → P 4 2 /nmc) at ∼7 GPa to the same paraelectric structure found at ambient pressure and T c = 630 K. The continuous linear decrease of the SHG intensity that disappears at 7 GPa and the existence of a Raman active mode at 244 cm −1 that first softens up to 7 GPa and then hardens with pressure are used to discuss the nature of the phase transition of CaMnTi 2 O 6 , for which a dT c /dP = −48 K/GPa has been found. Neither a volume contraction nor a change in the normalized pressure on the Eulerian strain is observed across the phase transition with all the unit-cell volume data following a second-order Birch-Murnaghan equation of state with a bulk modulus of B 0 = 182.95(2) GPa.

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Ferroelectric soft mode of polarZnTiO3investigated by Raman spectroscopy at high pressure

Cited by 16 publications

References 47 publications

DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101)

DFT Study of Methylene Blue Adsorption on ZnTiO3 and TiO2 Surfaces (101)

ZnO nucleation into trititanate nanotubes by ALD equipment techniques, a new way to functionalize layered metal oxides

Ambient-temperature high-pressure-induced ferroelectric phase transition in CaMnTi2O6

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