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

The physical properties of the ferromagnetic oxide perovskites MSnBr (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 MSnBr (M = K, Cs) under pressure, providing valuable insights into their properties.

Pressure-induced physical properties in topological semi-metal TaM (M = As, Sb).

In this study, DFT based first principles calculations are used for measuring the structural, elastic, mechanical, electronic, optical and thermodynamic features of topological semimetal TaM (M = As, Sb) under various pressures. We conducted the first investigation into the physical properties of the topological semimetal TaM (M = As, Sb) under pressure. Formation energy and Born stability criteria justify the compound's thermodynamic and mechanical stability.