2025/03/15 by Bidisha Mukherjee, Mukherjee, Bidisha, Surajit Adhikari +13
Earth and Planetary Sciences · Materials Science · #Advancements in Solid Oxide Fuel Cells #FOS: Physical sciences #High-pressure geophysics and materials #Materials Science (cond-mat.mtrl-sci) #Thermal Expansion and Ionic Conductivity
paper · doi:10.48550/arxiv.2503.11971
openalex publication_date 2025/03/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
In this paper, we present a thorough investigation of vibrational, structural, and electronic properties of perovskite-type rhombohedral Ba2ZnTeO6 (BZTO) under systematic application of pressure. To carry out the analysis, we have performed pressure-dependent Raman spectroscopic measurements, synchrotron XRD, and density functional theory-based calculations. At ambient conditions, BZTO stabilizes in R3m space group, which under pressure undergoes a structural transition to a monoclinic phase with space group C2/m at around 18~GPa. In-depth Raman analysis reveals softening of a phonon mode Eg (∼ 28cm-1) leads to the structural phase transition. First principle DFT calculations also indicate that the doubly degenerate soft mode associated with the in-phase TeO6 octahedral rotation drives the structure to a lower symmetry phase C2/m.