Can Strain or Anion Interchange Make an Unstable Structure Stable? Energetics, Lattice Dynamics and Strain-Tunable Band Gaps of Lithium Chalcohalide Antiperovskites (Li${}_3$$BA$) and their Anion Interchange Variants (Li${}_3$$AB$)

Ismail A. Buliyaminu, Ehsan Gowdini, Phillip Duxbury +1

Lithium chalcohalide antiperovskites are a promising, non-toxic alternative to lead halide perovskites, with potential as solid electrolytes for Li-ion batteries. we computationall…