Integrated First-Principles Assessment of Cubic SrHfO3: Elastic Stability, Harmonic Soft Modes and Ultraviolet Optical Response
DOI:
https://doi.org/10.33003/fjs-2026-1012-5457Keywords:
SrHfO3, Density Functional Theory, Elastic Properties, Phonon Instability, Dielectric Function, Ultraviolet AbsorptionAbstract
Cubic SrHfO3 is a chemically robust wide-gap perovskite who’s mechanical, vibrational and optical responses remain incompletely reconciled. In this study, we present a single-workflow integration of structural, electronic, elastic, vibrational, thermodynamic and optical density functional theory results for cubic SrHfO3, bringing multiple property domains that are often treated separately into one internally consistent assessment. This integrated framework enabled the study to show, within one coherent analysis, that cubic SrHfO3 is a stiff wide-gap and ultraviolet-active reference phase that is elastically stable but harmonically unstable at 0 K because of M- and R-point soft phonons. The optimised lattice constant is 4.0689 Å and the equilibrium (ev,x) equation-of-state bulk modulus is 175.70 GPa. The material is an indirect-gap insulator with a calculated R-to-Γ gap of 3.802 eV and a lowest direct gap of 4.143 eV at Γ; the valence edge is dominated by O 2p states and the conduction edge by Hf 5d states. The cubic elastic constants, C11 = 370.15 GPa, C12 = 78.21 GPa and C44 = 87.78 GPa, satisfy the Born criteria and give Hill averages B = 175.52 GPa, G = 107.74 GPa and E = 268.29 GPa. A B/G ratio of 1.63, negative Cauchy pressure and Zener factor of 0.601 indicate brittle, directionally bonded and anisotropic behaviour. In contrast to the elastic stability, imaginary phonons at M and R, reaching approximately -197.73 and -208.21 cm⁻¹, reveal 0 K antiferrodistortive instability of the ideal cubic lattice.
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Copyright (c) 2026 Justine Sylvanus Madugu, Jamu Benson Yerima, Adam Usman
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