Electronic and Linear Optical Properties of Ferroelectric SrHfO3 crystal

<span lang="EN-US" style="font-size: 12pt; line-height: 17.12px; font-family: &quot;Times New Roman&quot;, serif;">In this study, electronic and linear optical properties of ferroelectric SrHfO₃ crystal were investigated using Density Functional Theory (DFT). Calculations were performed using the ABINIT package program within the framework of Generalized Gradient Approximation (GGA), employing Troullier-Martins type FHI norm-conserving pseudopotentials to efficiently represent the core-valence electron interactions. First, the electronic band structure and density of states (DOS) of the ferroelectric SrHfO₃ crystal were calculated to determine the electronic behavior of the crystal. In the calculations, the lowest point of the valence band was determined as R and the lowest point of the conduction band was determined as </span><span lang="EN-US" style="font-size: 12pt; line-height: 17.12px; font-family: &quot;Times New Roman&quot;, serif;">the </span><span style="font-size: 12pt; line-height: 17.12px; font-family: &quot;Times New Roman&quot;, serif; color: rgb(71, 71, 71); background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">Γ </span><span lang="EN-US" style="font-size: 12pt; line-height: 17.12px; font-family: &quot;Times New Roman&quot;, serif;">point</span><span lang="EN-US" style="font-size: 12pt; line-height: 17.12px; font-family: &quot;Times New Roman&quot;, serif;">. Therefore, it was determined that the SrHfO₃ crystal is a semiconductor with an indirect band gap of 3.256 eV. Moving on to optical properties, real (ε₁) and imaginary (ε₂) components of complex dielectric function were calculated to understand the optical behavior for ferroelectric SrHfO₃ crystal. Finally, various optical constants of ferroelectric SrHfO₃ crystal were calculated using components of complex dielectric function. These constants include reflection coefficient (R), absorption coefficient (α), volume loss function, surface loss function and refractive index (n). This work provides a fundamental understanding of the optical properties of the ferroelectric SrHfO₃ crystal.</span><span style="font-size: medium;"></span>