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

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 f...

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Bibliographic Details
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
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Summary: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.
ISSN:0921-4526
1873-2135
DOI:10.1016/j.physb.2020.412462