Crystal structure and properties of perovskite-type rubidium niobate, a high-pressure phase of RbNbO<sub>3</sub>

Yamamoto, Ayako; Murase, Kimitoshi; Sato, Takeru; Sugiyama, Kazumasa; Kawamata, Toru; Inaguma, Yoshiyuki; Yamaura, Jun-ichi; Shitara, Kazuki; Yokoi, Rie; Moriwake, Hiroki

doi:10.1039/d4dt00190g

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“…In theoretical studies, phonon calculations within the harmonic approximation [11] are widely used for elucidating the lattice dynamics of displacive phase transitions [12][13][14][15][16][17][18]. The dynamical instabilities of high-temperature phases are evaluated from the vibrational modes, in which imaginary eigenfrequencies correspond to the atomic displacements in displacive phase transitions.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of non-linear thermal expansion in cadmium titanate by molecular dynamics incorporating nuclear quantum effects

Kanayama,

Toyoura

2024

J. Phys.: Condens. Matter

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First-principles molecular dynamics (FPMD) simulations were applied for analyzing structural evolutions around the paraelectric-ferroelectric phase transition temperature in the perovskite-type cadmium titanate, CdTiO3. Since the phase transition is reported to occur at the low temperature around 80 K, the quantum thermal bath (QTB) method was utilized in this study, which incorporates the nuclear quantum effects (NQEs). The structural evolutions in the QTB-FPMD simulations are in reasonable agreement with the experimental results, by contrast in the conventional FPMD simulations using the classical thermal bath (CTB-FPMD). Especially, the non-linear thermal expansion of lattice constants around the phase transition temperature was well reproduced in the QTB-FPMD with the NQEs. Thus, the NQEs are of importance in phase transitions at low temperatures, particularly below the room temperature, and the QTB is useful in that it incorporates the NQEs in MD simulations with low computational costs comparable to the conventional CTB.

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Section: Introductionmentioning

confidence: 99%

First-principles study of non-linear thermal expansion in cadmium titanate by molecular dynamics incorporating nuclear quantum effects

Kanayama,

Toyoura

2024

J. Phys.: Condens. Matter

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

Abstract: Towards new ferroelectrics design, we investigated crystal structure and properties of perovskite-RbNbO3 prepared at 4 GPa. Single-crystal XRD analysis revealed RbNbO3 exhibits the same non-centrosymmetric SG(Amm2) as ferroelectrics BaTiO3 and KNbO3.

Cited by 1 publication

References 34 publications

First-principles study of non-linear thermal expansion in cadmium titanate by molecular dynamics incorporating nuclear quantum effects

First-principles study of non-linear thermal expansion in cadmium titanate by molecular dynamics incorporating nuclear quantum effects

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

Abstract: Towards new ferroelectrics design, we investigated crystal structure and properties of perovskite-RbNbO3 prepared at 4 GPa. Single-crystal XRD analysis revealed RbNbO3 exhibits the same non-centrosymmetric SG(Amm2) as ferroelectrics BaTiO3 and KNbO3.

Cited by 1 publication

References 34 publications

First-principles study of non-linear thermal expansion in cadmium titanate by molecular dynamics incorporating nuclear quantum effects

First-principles study of non-linear thermal expansion in cadmium titanate by molecular dynamics incorporating nuclear quantum effects

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