Mechanical, thermodynamic and electronic properties of cubic SrHfO3: First-principles calculations

Perovskite-type oxides due to their electrochemical properties, have received great interests for their applications in semiconducting devices like metal oxide semiconductor field effect transistor (MOSFET). Among them SrHfO3 with its 3.75 eV band gap and unique dielectric properties is one of the most interesting perovskites. Density functional theory-based first principles calculations were used to study the mechanical, thermodynamic and electronic properties of cubic SrHfO3 using projector-augmented wave pseudopotential with PBEsol approximation. We have obtained Bulk and shear moduli using Voigt-Reuss-Hill approach, mechanical properties using anisotropy calculations, Debye temperature using Debye-Grüneisen model. Employing recently revised method, our results show 40 GPa rectification in computing Bulk modulus, in comparison with other works, which is the advantage of the method. Finally, we show the relationship between temperature, strain and band gaps with each other through different deformations. Results reveal that in room temperature, SrHfO3 is under 20% strained condition rather than its stable ground state. Investigating electronic properties shows that band gap variation trend is reduced to 2.4 eV in room temperature.