Octahedral Tilt-Driven Phase Transitions in BaZrS₃ Chalcogenide Perovskite.

ABSTRACT: Chalcogenide perovskites are lead-free materials for potential photovoltaic or thermoelectric applications. BaZrS₃ is the most-studied member of this family due to its superior thermal and chemical stability, desirable optoelectronic properties, and low thermal conductivity. Phase transitions in BaZrS₃ remain underexplored in the literature, as most experimental characterizations of this material have been performed at ambient conditions where the orthorhombic Pnma phase is reported to be stable. In this work, we study the dynamics of BaZrS₃ across a range of temperatures and pressures using an accurate machine learning interatomic potential trained with data from hybrid density functional theory calculations. At 0 Pa, we find a first-order phase tra

SUBMITTER: Kayastha P 

PROVIDER: S-EPMC11873981 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature