Pressure-induced tuning of physical properties in high-throughput metal halide MSn₂Br₅ (M = K, Cs) perovskites for optoelectronic applications.

ABSTRACT: The physical properties of the ferromagnetic oxide perovskites MSn₂Br₅ (M = K, Cs) were thoroughly examined using the GGA + PBE formalism of density functional theory. The investigation includes a comprehensive characterization of these materials under hydrostatic pressures ranging up to 25 GPa. Our work represents the first theoretical framework for exploring the behavior of MSn₂Br₅ (M = K, Cs) under pressure, providing valuable insights into their properties. To ensure the thermodynamic and mechanical stability of the studied compounds, we justified their stability through the analysis of formation energy and Born stability criteria. Furthermore, we conducted a thorough examination of the mechanical features of MSn₂Br₅ (M

SUBMITTER: Alam MK 

PROVIDER: S-EPMC10762723 | biostudies-literature | 2024 Jan

REPOSITORIES: biostudies-literature