Exploring the effects of external stress on the crystal lattice of SrHfO3: Significance of variations in structural, electrical, optical, and mechanical properties

Abstract

The electronic, optical, structural, elastic, and mechanical properties of cubic Strontium Hafnium Oxide SrHfO3 under variable stress conditions were examined using the Generalized Gradient Approximation (GGA) method. Density functional theory was employed to determine the influence of stress on the electronic properties of the oxide perovskite, resulting in changes in the electronic band gap 3.206–2.834 eV, partial density of states, and total density of states. Significant variations in various optical properties, including absorption, conductivity, reflectivity, as well as the real and imaginary components of the dielectric function, were observed. The differences were noted in the loss function and refractive index. The elastic properties revealed a linear increase in elastic constants such as C11 and C12, while C44 showed a declining trend. Likewise, an increase in mechanical properties, including Young's modulus, bulk modulus, and shear modulus, was found. Furthermore, variations were discovered in the Frantsevich ratio, Anisotropy, Poisson's ratio, and Pugh's ratio. These findings provided valuable intuitions into the properties of cubic SrHfO3, with potential implications for the development of semiconducting devices, thermal coatings, and dielectrics.