Rational Design of Biaxial Tensile Strain for Boosting Electronic and Ionic Conductivities of Na₂MnSiO₄ for Rechargeable Sodium‐Ion Batteries

Using first‐principles calculations, biaxial tensile (ϵ=2 and 4 %) and compressive (ϵ=−2 and −4 %) straining of Na 2 MnSiO 4 lattices resulted into radial distance cut offs of 1.65 and 2 Å, respectively, in the first and second nearest neighbors shell from the center. The Si−O and Mn−O bonds with prominent probability density peaks validated structural stability. Wide‐band gap of 2.35 (ϵ=0 %) and 2.54 eV (ϵ=−4 %), and narrow bandgap of 2.24 eV...