High-pressure stabilisation of R = Y member of R2CuTiO6 double perovskite series

Sederholm, Linda; Tiittanen, Taneli; Karppinen, Maarit

doi:10.1016/j.jssc.2022.123646

Cited by 6 publications

(2 citation statements)

References 68 publications

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“…A cubic anvil geometry was used, for details on the high-pressure setup and sample preparation for the pressing, see ref. 23. The samples were synthesized at 4 GPa pressure.…”

Section: Methodsmentioning

confidence: 99%

Centrosymmetric to non-centrosymmetric transition in the Ca_2−xMn_xTi₂O₆ double perovskite system studied through structural analysis and dielectric properties

Albrecht,

Siponkoski,

Rautama

et al. 2024

Dalton Trans.

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“…A cubic anvil geometry was used, for details on the high-pressure setup and sample preparation for the pressing, see ref. 23. The samples were synthesized at 4 GPa pressure.…”

Section: Methodsmentioning

confidence: 99%

Centrosymmetric to non-centrosymmetric transition in the Ca_2−xMn_xTi₂O₆ double perovskite system studied through structural analysis and dielectric properties

Albrecht,

Siponkoski,

Rautama

et al. 2024

Dalton Trans.

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“…In rock salt arrangement, B′X 6 and B″X 6 octahedra arrange alternately in three-dimensional space and thus give birth to three different space groups: P4/nmc, Fd 3 m and I4/m [22][23][24]. The layered-type structure of DP is the least common and rarely studied in which B′X 6 and B″X 6 octahedra are alternatively arranged in one dimension [25]. The stability of developed double perovskites can be predicted by computing the Goldschmidt tolerance factor.…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigations of optoelectronic and transport properties of halide based K₂YAuX₆ (X = Cl, Br) double perovskites

et al. 2023

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Intriguing optoelectronic and transport properties with huge compositional range and structural stability make double perovskites interesting for energy harvesting technologies. Here we theoretically investigate the structural, optical, mechanical, and transport properties of K2YAuX6 (X = Cl, Br) double perovskites using the WIEN2K code. Based on the calculated values of the tolerance factor and enthalpy of production, the thermodynamic and structural stability is affirmed. The ductile nature of these compositions is revealed in the computation of Poisson’s ratio (>0.26) and Pugh's (1.75) ratio. The involvement of s-states of K, p-states of Cl/Br, and d-states of Y and Au in the formation of valence and conduction band edges is exhibited from the density of state plots. Using the Tran-Blaha mBJ potential and spin-orbital coupling, the energy bandgap value for K2YAuCl6 and K2YAuBr6 is reported as 3.20, and 2.70 eV, respectively, which is suitable for the fabrication of light-emitting diodes. Optical behavior is further explored regarding complex dielectric constant, refractive index, optical conductivity, optical loss, and absorption factor. The small value of thermal conductivity with large value of electrical conductivity, Seebeck coefficient, power factor, and figure of merit revealed the potential of these materials for the fabrication of light-emitting diodes and thermoelectric generators.

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Low‐Temperature Single‐Crystal Structure and Phonon Properties of A‐Site Ordered Double Perovskite CaMnTi₂O₆

Albrecht,

Graubner,

Ivlev

et al. 2024

ChemistrySelect

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We have used high‐pressure methods to synthesize CaMnTi2O6 single crystals with edge lengths of up to 70 μm. Compared to previously reported synthetic pathways, we were able to use gold capsules and smaller pressures of 4 GPa. X‐ray diffraction analysis of the single crystals at low temperatures between 100 and 230 K confirmed that no phase transitions occur in this temperature range. We found square planar‐coordinated Mn ions to shift further out of the plane with lower temperatures which could lead to a higher polarization. The measured Raman spectrum of CaMnTi2O6 has been compared with quantum chemically calculated Raman spectrum to assign the vibrational modes. Calculated single‐crystal Raman spectrum has also been also analyzed from the point of view of direction dependency of the Raman intensities.

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High-pressure stabilisation of R = Y member of R2CuTiO6 double perovskite series

Cited by 6 publications

References 68 publications

Centrosymmetric to non-centrosymmetric transition in the Ca_2−xMn_xTi₂O₆ double perovskite system studied through structural analysis and dielectric properties

Centrosymmetric to non-centrosymmetric transition in the Ca_2−xMn_xTi₂O₆ double perovskite system studied through structural analysis and dielectric properties

Theoretical investigations of optoelectronic and transport properties of halide based K₂YAuX₆ (X = Cl, Br) double perovskites

Low‐Temperature Single‐Crystal Structure and Phonon Properties of A‐Site Ordered Double Perovskite CaMnTi₂O₆

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High-pressure stabilisation of R = Y member of R2CuTiO6 double perovskite series

Cited by 6 publications

References 68 publications

Centrosymmetric to non-centrosymmetric transition in the Ca2−xMnxTi2O6 double perovskite system studied through structural analysis and dielectric properties

Centrosymmetric to non-centrosymmetric transition in the Ca2−xMnxTi2O6 double perovskite system studied through structural analysis and dielectric properties

Theoretical investigations of optoelectronic and transport properties of halide based K2YAuX6 (X = Cl, Br) double perovskites

Low‐Temperature Single‐Crystal Structure and Phonon Properties of A‐Site Ordered Double Perovskite CaMnTi2O6

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Product

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Centrosymmetric to non-centrosymmetric transition in the Ca_2−xMn_xTi₂O₆ double perovskite system studied through structural analysis and dielectric properties

Centrosymmetric to non-centrosymmetric transition in the Ca_2−xMn_xTi₂O₆ double perovskite system studied through structural analysis and dielectric properties

Theoretical investigations of optoelectronic and transport properties of halide based K₂YAuX₆ (X = Cl, Br) double perovskites

Low‐Temperature Single‐Crystal Structure and Phonon Properties of A‐Site Ordered Double Perovskite CaMnTi₂O₆