Normal coordinate analysis to study the optical phonons in B-site cation disordered Ruddlesden-Popper Sr3B2O7 (B = V, Cr, Fe, Co) crystals

Saini, Neetu; Jindal, Ruby; Tripathi, Archana

doi:10.1016/j.solidstatesciences.2023.107209

Cited by 3 publications

References 31 publications

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Influence of B‐site cation in lattice dynamics of bilayered Ruddlesden–Popper Sr₃B₂O₇ (B = Zr, Mo, Sn, Hf) compounds

Saini

Jindal

Tripathi

2023

J Raman Spectroscopy

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The Raman and infrared (IR) wavenumbers for the Ruddlesden–Popper Srn + 1BnO3n + 1 (B = Zr, Mo, Sn, Hf) bilayered tetragonal compounds with n = 2 of symmetry D170.5em4h and phase I4/mmm (Z = 2) have been analyzed with Wilson's GF matrix method. Theoretical assignments for the optical wavenumbers have been reported for the first time for the bilayered tetragonal Sr3Zr2O7, Sr3Mo2O7, Sr3Sn2O7, and Sr3Hf2O7 compounds in phase I4/mmm with the use of 10 short‐range force constants. Using the available data of the isostructural compounds Sr3Ti2O7, Sr3Mn2O7, and Sr3Fe2O7, we have tried to calculate the vibrational modes of the Sr3B2O7 (B = Zr, Mo, Sn, Hf) compounds in phase I4/mmm by the comparative method. Also, we have compared all these Sr3B2O7 (B = Zr, Mo, Sn, Hf) compounds together in terms of wavenumbers and force constants. The appropriate optical vibrational modes have been assigned to the bilayered tetragonal Sr3B2O7 (B = Zr, Mo, Sn, Hf) compounds in phase I4/mmm. The impact of cation‐B (B = Zr, Mo, Sn, Hf) exchange on the lattice dynamics of the tetragonal bilayered Sr3B2O7 (B = Zr, Mo, Sn, Hf) isostructural compounds has been analyzed by comparison of the zone center vibrational modes, force constants, and bond lengths. To understand the structure more clearly, an attempt is also made to analyze the effect of B‐cations on the affected apical bonds. It was observed that the B‐site substitutions have the least influence on the Sr layer and the equatorial bonds of octahedra; meanwhile, the outer apical bonds of the octahedra have shown the maximum impact. For each normal mode of the bilayered tetragonal Sr3B2O7 (B = Zr, Mo, Sn, Hf) Ruddlesden–Popper phase, the potential energy distribution (PED) has been analyzed for the noteworthy effects of short‐range force constants on calculated wavenumbers.

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Influence of B‐site cation in lattice dynamics of bilayered Ruddlesden–Popper Sr₃B₂O₇ (B = Zr, Mo, Sn, Hf) compounds

Saini

Jindal

Tripathi

2023

J Raman Spectroscopy

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Study of Optical Phonons of Monolayered Ruddlesden-Popper Compounds A2ZrO4 (A = Sr, Ba)

Saini,

Jindal,

Tripathi

et al. 2023

J Inorg Organomet Polym

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Wilson's Matrix Method for Calculating Molecular Vibration Frequencies and Normal Modes for Smart Materials

Jindal,

Tripathi,

Saini

2023

Modeling, Characterization, and Processing of Smart Materials

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This book chapter provides an in-depth exploration of Wilson's matrix method, a computational technique used to calculate molecular vibration frequencies and normal modes in smart materials. The chapter begins with an introduction to molecular vibrations and normal modes, emphasizing their importance in understanding material behavior at the molecular level. It then delves into the theoretical foundation and practical steps involved in Wilson's matrix method, highlighting its use of force constants and eigenvalue calculations to determine vibrational frequencies and associated modes. The chapter further examines the application of Wilson's matrix method to smart materials, emphasizing their unique vibrational characteristics and the role of molecular vibrations in shaping their functionality. The advancements in the method, including the inclusion of anharmonicity and improved force constant determination, are discussed, along with the integration of enhanced computational techniques and increased computational power.

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Normal coordinate analysis to study the optical phonons in B-site cation disordered Ruddlesden-Popper Sr3B2O7 (B = V, Cr, Fe, Co) crystals

Cited by 3 publications

References 31 publications

Influence of B‐site cation in lattice dynamics of bilayered Ruddlesden–Popper Sr₃B₂O₇ (B = Zr, Mo, Sn, Hf) compounds

Influence of B‐site cation in lattice dynamics of bilayered Ruddlesden–Popper Sr₃B₂O₇ (B = Zr, Mo, Sn, Hf) compounds

Study of Optical Phonons of Monolayered Ruddlesden-Popper Compounds A2ZrO4 (A = Sr, Ba)

Wilson's Matrix Method for Calculating Molecular Vibration Frequencies and Normal Modes for Smart Materials

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Normal coordinate analysis to study the optical phonons in B-site cation disordered Ruddlesden-Popper Sr3B2O7 (B = V, Cr, Fe, Co) crystals

Cited by 3 publications

References 31 publications

Influence of B‐site cation in lattice dynamics of bilayered Ruddlesden–Popper Sr3B2O7 (B = Zr, Mo, Sn, Hf) compounds

Influence of B‐site cation in lattice dynamics of bilayered Ruddlesden–Popper Sr3B2O7 (B = Zr, Mo, Sn, Hf) compounds

Study of Optical Phonons of Monolayered Ruddlesden-Popper Compounds A2ZrO4 (A = Sr, Ba)

Wilson's Matrix Method for Calculating Molecular Vibration Frequencies and Normal Modes for Smart Materials

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Product

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Influence of B‐site cation in lattice dynamics of bilayered Ruddlesden–Popper Sr₃B₂O₇ (B = Zr, Mo, Sn, Hf) compounds

Influence of B‐site cation in lattice dynamics of bilayered Ruddlesden–Popper Sr₃B₂O₇ (B = Zr, Mo, Sn, Hf) compounds