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Pressure-Induced Thermodynamic and Opto-Electronic Behavior of BeTiO3 Perovskite: A DFT Investigation

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Abstract

Density functional theory calculations as employed in Wien2K code are used to investigate the structural, thermodynamic, and optoelectronic behavior of BeTiO3 perovskite at various pressures. The tolerance factor within the range of 0.93–1.04 suggests that the studied perovskite is thermodynamically stable in the cubic phase along with structural and mechanical properties. By inducing the pressure, the dependent specific heat capacity and the electron density are explored from 0 to 1000 K. At 132 GPA, the band gap becomes direct in nature (indirect band gap at 0 GPA), where the optical transitions take place.

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Acknowledgment

The author Asif Mahmood would like to acknowledge Researcher’s Supporting Project Number (RSP-2019/43), King Saud University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Centre for High Energy Physics (CHEP), University of the Punjab, Lahore, 54000, Pakistan

    Sadia Nazir & Qadeer Afzal

  2. Department of Physics, University of Lahore, Lahore, 54000, Pakistan

    Sadia Nazir

  3. Department of Physics, RIPHAH International University, Campus Lahore, Pakistan

    N. A. Noor

  4. College of Engineering, Chemical Engineering Department, King Saud University, Riyadh, Saudi Arabia

    Asif Mahmood

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  1. Sadia Nazir
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  2. N. A. Noor
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  3. Qadeer Afzal
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Correspondence to N. A. Noor.

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Nazir, S., Noor, N.A., Afzal, Q. et al. Pressure-Induced Thermodynamic and Opto-Electronic Behavior of BeTiO3 Perovskite: A DFT Investigation. J. Electron. Mater. 49, 3072–3079 (2020). https://doi.org/10.1007/s11664-020-08035-8

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