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Crystals
Article . 2025 . Peer-reviewed
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Crystals
Article . 2025
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119Sn Element-Specific Phonon Density of States of BaSnO3

Authors: Alexey Rulev; Hongxin Wang; Selma Erat; Murat Aycibin; Daniel Rentsch; Vladimir Pomjakushin; Stephen P. Cramer; +4 Authors

119Sn Element-Specific Phonon Density of States of BaSnO3

Abstract

Vibration spectroscopy is routinely used in analytical chemistry for molecular speciation. Less common is its use in studying the dynamics of reaction and transport processes. A shortcoming of vibration spectroscopies is that they are not inherently specific to chemical elements. Progress in synchrotron radiation-based X-ray technology has developed nuclear resonance vibration spectroscopy (NRVS), which can be used to produce element-specific vibration spectra and partial vibrational density of states (PVDOS), provided the material under investigation contains a Mössbauer-active element. While the method has been recently used successfully for protein spectroscopy, fewer studies have been conducted for condensed matter. We have employed NRVS on the BaSnO3 perovskite structure, which is a model compound for ceramic proton conductors in intermediate temperature fuel cells. Since we used 119Sn as a Mössbauer isotope, the derived experimental PVDOS is specific to the element Sn in BaSnO3. We show how this phonon DOS is used as an experimental anchor for the interpretation of the DFT-calculated PVDOS of BaSnO3.

Keywords

BaSnO<sub>3</sub>, fuel cell, Crystallography, QD901-999, phonon DOS, NRVS, proton conductor, vibrational spectroscopy

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