Study of structural, elastic, electronic and optical properties of seven SrZrO3 phases: First-principles calculations

► We calculated the physical and chemical properties of seven SrZrO3 polymorphs. ► The order of stability is Pnma>Imma>Cmcm>I4/mcm>P4/mbm>P4mm>Pm3̄m. ► The most stable phase is orthorhombic Pnma structure. ► Seven phases of SrZrO3 are mechanically stable. ► The relationship between n and ρm is n=1+0.18ρm.