The effect of Non-centrosymmetricity on optical and electronic properties of cubic BaHfO${}_3$ perovskite structure

Abstract

The effect of Non-centrosymmetricity on electronic and optical properties has been investigated using grid based projector augmented wave method code GPAW. The calculation of band gap using GLLB-SC which improves on the exchange potential and explicitly estimates the derivative discontinuity is similar to experimental result. Ferro-electricity of BaHfO${}_3$ is increased as lattice distortion kept on increasing. Static dielectric constant, index of refraction only show slight change and in good agreement with experimental and other results. Absorption reaches highest peaks in visible frequency range, and absorption coefficient decreased as light goes through BaHfO${}_3$ bulk, this in turn enhance excitonic property. Exciton binding energy increased over lattice distortion sites. The presented results are important in connection with development of typical perovskite optoelectronic device properties.

arXiv comment5 pages, 7 figures. Computational Condensed Matter (2021)

References in corpus (14)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• A real-space grid implementation of the Projector Augmented Wave method
• New Tolerance Factor to Predict the Stability of Perovskite Oxides and Halides
• A beginner's guide to the modern theory of polarization
• Kohn-Sham potential with discontinuity for band gap materials
• How dielectric screening in two-dimensional crystals affects the convergence of excited-state calculations: Monolayer MoS${}_2$
• Simple Screened Hydrogen Model of Excitons in Two-Dimensional Materials
• Quasiparticle GW calculations for solids, molecules and 2D materials
• Efficient many-body calculations of 2D materials using exact limits for the screened potential: Band gaps of MoS${}_2$, hBN, and phosphorene
• Electronic Structures, Born Effective Charges and Spontaneous Polarization in Magnetoelectric Gallium Ferrite
• Designing in-plane heterostructures of quantum spin hall insulators from first principles: 1T'-MoS2 with adsorbates
• Improvements in the $GW$ and Bethe-Salpeter-equation calculations on phosphorene
• First-principles study on dielectric properties of NaCl crystal and ultrathin NaCl films under finite external electric field