Octahedral tilting dominated phase transition in compressed double perovskite Ba2SmBiO6

Wang, Yanju; Zhang, Lingkong; Zhao, Yongsheng; Chen, Bin

doi:10.1063/5.0054742

Cited by 10 publications

(6 citation statements)

References 38 publications

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“…It has been established that, for ABO 3 oxides, presence or absence of a particular structural mode (or modes) is a determining factor to identify symmetry from Raman spectroscopy studies. For nanocrystalline LuFeO 3 orthoferrites, it has been observed that the wavenumber of the Raman mode Ag (3) increases with FeO 6 tilt angle, indicating that the Raman mode is sensitive to orthorhombic distortion. , The structural modes we found are consistent with experimental reports. − In addition, presence of Q AFEO and Q T modes have been found experimentally for a layered ordered double perovskite, RBaMn 2 O 6 (R = Pr and Nd) . Antiferroelectric A-site displacement for A-site ordered phase has been reported for BaSrMWO 6 (M = Ni, Co, and Mg) with Raman spectroscopy .…”

Section: Resultssupporting

confidence: 89%

Insights into Cation Ordering of Double Perovskite Oxides from Machine Learning and Causal Relations

et al. 2022

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This work investigates origins of cation ordering in double perovskites using first-principles theory computations combined with machine learning (ML) and causal relations. We have considered various oxidation states of A, A′, B, and B′ from the family of transition metal ions to construct a diverse compositional space. A conventional framework employing traditional ML classification algorithms such as Random Forest (RF) coupled with appropriate features including geometry-driven and key structural modes leads to accurate prediction (∼98%) of A-site cation ordering. We have evaluated the accuracy of ML models by employing analyses of decision paths, assignments of probabilistic confidence bound, and finally a direct non-Gaussian acyclic structural equation model to investigate causality. Our study suggests that structural modes are crucial for classifying layered, columnar, and rock-salt ordering. The charge difference between A and A′ is the most important feature for predicting clear layered ordering, which in turn depends on the B and B′ charge separation. We have also designed mathematical relationships with these features to derive energy differences to form clear layered ordering. The trilinear coupling between tilt, in-phase rotation, and A-site antiferroelectric displacement in the Landau free-energy expansion becomes the necessary condition behind formation of A-site cation ordering.

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Section: Resultssupporting

confidence: 89%

Insights into Cation Ordering of Double Perovskite Oxides from Machine Learning and Causal Relations

et al. 2022

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“…The phase-transition path of Ba 2 SmSbO 6 under compression is consistent with that of Ba 2 YTaO 6 . It is reported that Ba 2 SmBiO 6 experiences phase transition from cubic ( Fm- 3 m ) to orthorhombic ( Pnma ) at high pressure . Compared with Ba 2 SmSbO 6 , the p–d electron interaction in Ba 2 SmBiO 6 is stronger, leading to the lower crystal symmetry at high pressure.…”

Section: Resultssupporting

confidence: 71%

“…The Grüneisen parameters γ and a are positive in the Fm- 3 m structure below 24.0 GPa, due to the hardening of chemical bonding under compression. Compared with Ba 2 SmBiO 6 , the pressure coefficients of Ba 2 SmSbO 6 are larger, indicating that Ba 2 SmSbO 6 is easier to compress than Ba 2 SmBiO 6 . Furthermore, the Grüneisen parameter of Ba 2 SmSbO 6 is larger than Ba 2 SmBiO 6 , demonstrating that the Sb–O bond has a stronger ionic character than Bi–O under compression.…”

Section: Resultsmentioning

confidence: 98%

“…Most of the double perovskite compounds undergo a phase transition to the lower symmetry structures under compression. For example, Ba 2 BiSbO 6 experiences the structural phase transition from R -3 to I 2 /m , Ba 2 YTaO 6 from Fm- 3 m to I4/m , Sr 2 ZnWO 6 from P 2 1 / n to P -1, and Ba 2 SmBiO 6 Fm- 3 m from Pnma under compression accompanied by remarkable optimization of their physical properties. In this paper, we conducted a systematic study to investigate the crystal structures and electronic properties of Ba 2 SmSbO 6 at high pressure using in situ synchrotron X-ray diffraction (XRD), Raman spectroscopy, and UV–vis absorption spectroscopy.…”

Section: Introductionmentioning

confidence: 99%

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Pressure Dependence of Structural Behavior and Electronic Properties in Double Perovskite Ba₂SmSbO₆

Wang

Zhao

et al. 2021

J. Phys. Chem. C

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Understanding the structural behavior of double perovskites plays a pivotal role in optimizing their optical, electrical, and magnetic properties, especially when the effects of external parameters are considered. In this work, we report the high-pressure phase transition, the light absorption, and the bandgap of double perovskite Ba 2 SmSbO 6 investigated by using in situ high-pressure synchrotron X-ray diffraction and Raman and ultraviolet−visible (UV−vis) absorption spectroscopy measurements up to 40 GPa. We found that pressure induces the phase transition from a cubic Fm-3m to a tetragonal I4/m at 8.6−12.8 GPa, as accompanied by the splitting and broadening of the diffraction peaks. The evolution of various modes in the Raman spectra and the enthalpy calculations support the phase transition of Ba 2 SmSbO 6 under compression. The analysis of UV−vis absorption spectroscopy reveals that the bandgap as a pressure of function is closely related to the phase transition. Calculation results demonstrate that the pressure-induced variation of the electronic structure mainly stems from the contribution of conduction states in Ba 2 SmSbO 6 . Our investigations provide a fundamental understanding of the structure−property modulation in Ba 2 SmSbO 6 under high pressure and will functionalize a new applicationpressure sensor.

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“…A similar behavior of Raman mode evolution with temperature was observed for other double perovskite oxides too. 81–83…”

Section: Resultsmentioning

confidence: 99%

Crystallography at non-ambient conditions and physical properties of the synthesized double perovskites, Sr₂(Co_1−xFe_x)TeO₆

Zaraq

Orayech²,

Igartua

et al. 2023

Dalton Trans.

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Octahedral tilting dominated phase transition in compressed double perovskite Ba2SmBiO6

Cited by 10 publications

References 38 publications

Insights into Cation Ordering of Double Perovskite Oxides from Machine Learning and Causal Relations

Insights into Cation Ordering of Double Perovskite Oxides from Machine Learning and Causal Relations

Pressure Dependence of Structural Behavior and Electronic Properties in Double Perovskite Ba₂SmSbO₆

Crystallography at non-ambient conditions and physical properties of the synthesized double perovskites, Sr₂(Co_1−xFe_x)TeO₆

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Octahedral tilting dominated phase transition in compressed double perovskite Ba2SmBiO6

Cited by 10 publications

References 38 publications

Insights into Cation Ordering of Double Perovskite Oxides from Machine Learning and Causal Relations

Insights into Cation Ordering of Double Perovskite Oxides from Machine Learning and Causal Relations

Pressure Dependence of Structural Behavior and Electronic Properties in Double Perovskite Ba2SmSbO6

Crystallography at non-ambient conditions and physical properties of the synthesized double perovskites, Sr2(Co1−xFex)TeO6

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Pressure Dependence of Structural Behavior and Electronic Properties in Double Perovskite Ba₂SmSbO₆

Crystallography at non-ambient conditions and physical properties of the synthesized double perovskites, Sr₂(Co_1−xFe_x)TeO₆