Mechanical and thermodynamic properties of seven phases of SrHfO3: First-principles calculations

Structural, mechanical and thermodynamic properties of seven phases of SrHfO3 were studied using the plane-wave ultrasoft pseudopotential technique based on the first-principles density functional theory. Seven phases of SrHfO3 are found to be elastically stable with the cubic, tetragonal and orthorhombic structures and the most stable phase is orthorhombic (Pnma) structure. Moreover, we have obtained bulk and shear modulus using Voigt–Reuss–Hill approach, mechanical properties using anisotropy and ductility calculations, Dedye temperature using Debye–Grüneisen model. The calculated results show that atomic bonding along the z-axis is stronger (weaker) than that along the x-axis for P4/mbm, I4/mcm, Pnma (P4 mm, Cmcm, Imma) phases.