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Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO₃

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Nazir G., Tariq S., Afaq A., Mahmood Q., Saad S., Mahmood A., Tariq S.

Acta Physica Polonica A

2018

vol. 133

issue 1

105-113

In this article, density functional theory has been used to investigate the structural and optoelectronic properties of PbZrO₃ (PZO) under pressure from 0 to 350 GPa. In order to achieve ground state structural stability, generalized gradient approximations has been utilized. By studying electronic properties, indirect band-gap nature of PZO appears to change at 15 GPa to direct band-gap. Optical analysis include under pressure responses of real and imaginary parts of dielectric function, optical conductivity, optical absorption coefficient, energy loss function, refractive index, reflectivity and extinction coefficient. Most of the results have been found to be consistent with literature. Study reveals that static dielectric constant and band-gap are in accordance with the Penn model which validates our computed results. Moreover, static dielectric constant and static refractive index directly increases with pressure. Material preserves its positive value of refractive index at all pressures and therefore, it is not a negative index metamaterial. Plasma frequency increases directly with pressure that destabilize the under study material. Our results could be very useful for developing novel optoelectronic devices based on PZO suitable to work under extreme conditions.

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1 Acta Physica Polonica A

1 2018

1 Afaq A.

1 Mahmood A.

1 Mahmood Q.

1 Nazir G.

1 Saad S.

1 Tariq S.

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Under Pressure DFT Investigations on Optical and Electronic Properties of PbZrO₃