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Insight into pressure tunable structural, electronic and optical properties of via DFT calculations

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Abstract

We report variation of the structural, electronic and optical properties of \(\hbox {CsYbF}_{3}\) perovskite compound in the 0–15 GPa pressure range, using density functional theory, implemented in the Wien2k code. With the increase in pressure, \(\hbox {CsYbF}_{3}\) crystal squeezes while its cubical symmetry remains unbroken. The calculated electronic properties reveal that \(\hbox {CsYbF}_{3}\) has a narrow direct band gap of 0.98 eV. The band gap, however, decreases with increase in pressure, and at 15 GPa, \(\hbox {CsYbF}_{3}\) shows metallic behavior. This reveals the high sensitivity of \(\hbox {CsYbF}_{3}\) to pressure increase. Furthermore, the calculated pressure-dependent optical properties of \(\hbox {CsYbF}_{3}\) would find interesting place in optoelectronic devices.

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Acknowledgements

One of the authors, A. Laref acknowledges the ‘Research Center of Female Scientific and Medical Colleges’, Deanship of Scientific Research, King Saud University for the financial support.

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Authors and Affiliations

  1. Department of Physics, Government Post Graduate Jahanzeb College Saidu Sharif, Swat, Khyber Pakhtunkhwa, 19130, Pakistan

    Malak Azmat Ali, Rehan Ullah & Shah Murad

  2. Department of Physics, Govt. Motilal Vigyan Mahavidyalya College, Bhopal, Madhya Pradesh, 462008, India

    Sajad Ahmad Dar

  3. Department of Physics, University of Peshawar, Peshawar, Khyber Pakhtunkhwa, 25120, Pakistan

    Afzal Khan

  4. Materials Modeling Laboratory, Department of Physics, Islamia College, Peshawar, Khyber Pakhtunkhwa, 25120, Pakistan

    G. Murtaza

  5. Department of Physics and Astronomy, College of Sciences, King Saud University, Riyadh, 11451, Kingdom of Saudi Arabia

    A. Laref

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  1. Malak Azmat Ali
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  2. Rehan Ullah
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  3. Shah Murad
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Correspondence to Malak Azmat Ali or Sajad Ahmad Dar.

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Ali, M.A., Ullah, R., Murad, S. et al. Insight into pressure tunable structural, electronic and optical properties of via DFT calculations. Eur. Phys. J. Plus 135, 309 (2020). https://doi.org/10.1140/epjp/s13360-020-00325-8

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  • DOI: https://doi.org/10.1140/epjp/s13360-020-00325-8

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