Electronic, optical and elastic properties of cubic zirconia (c-ZrO2) under pressure: A DFT study

• Published in: Physica. B, Condensed matter Condensed matter, 2021-03, Vol.604, p.412462, Article 412462
• Main Authors: Nazir, Muhammad Azhar, Mahmood, Tariq, Zafar, Abrar Ahmad, Akhtar, Naeem, Hussain, Talab, Saeed, Muhammad Alam, Aleem, Fazal-e, Saeed, Aamir, Raza, Jafar, Cao, Chuanbao
• Format: Article
• Language: English
• Subjects: Bandgap; Conduction bands; Constants; Density; Density functional theory; Density of states; DFT; Dielectric constant; Ductility; Elastic properties; Electrons; Energy gap; First principles; Hydrostatic pressure; Mathematical analysis; Mechanical properties; Optical properties; Parameters; Pressure; Pressure effects; Refractive index; Refractivity; Stability; Stiffness; Transparency; Zirconium dioxide; Zirconium oxides
• ISSN: 0921-4526; 1873-2135
• DOI: 10.1016/j.physb.2020.412462

The pressure induced theoretical investigations of electronic, optical and elastic constants of cubic zirconia (c-ZrO2) are estimated under the effect of hydrostatic pressure (0–40 GPa) by employing first principles based local density approximation (LDA) functional within the framework of density functional theory (DFT). The optimized structural parameters are in excellent agreement with previous theoretical and experimental values. Our calculated bandgap (3.350 eV) at zero pressure shows excellent consistency with previous listed computational results and very favorable approach to experimentally reported bandgap (4.6 eV) with the increment of pressure. Density of states (DOS) predicts dominant contribution of oxygen electrons of 2p-orbital and zirconium electrons of 4d-orbital in valence and conduction band formation. The estimated values of dielectric constant (5.85) and refractive index (2.42) at zero pressure are in good agreement with existing theoretical data. The optical constants are less sensitive to applied pressure and offer significant stability under high pressure. Pressure based elastic parameters exhibit high mechanical stability, more hardness and stiffness, improved ductility and higher elasticity of c-ZrO2 under high pressure.