https://doi.org/10.1140/epjp/s13360-020-00325-8
Regular Article
Insight into pressure tunable structural, electronic and optical properties of [see pdf] via DFT calculations
1
Department of Physics, Government Post Graduate Jahanzeb College Saidu Sharif, Swat, Khyber Pakhtunkhwa, 19130, Pakistan
2
Department of Physics, Govt. Motilal Vigyan Mahavidyalya College, Bhopal, Madhya Pradesh, 462008, India
3
Department of Physics, University of Peshawar, Peshawar, Khyber Pakhtunkhwa, 25120, Pakistan
4
Materials Modeling Laboratory, Department of Physics, Islamia College, Peshawar, Khyber Pakhtunkhwa, 25120, Pakistan
5
Department of Physics and Astronomy, College of Sciences, King Saud University, Riyadh, 11451, Kingdom of Saudi Arabia
* e-mail: azmatupesh@gmail.com
** e-mail: sajad54453@gmail.com
Received:
9
July
2019
Accepted:
9
March
2020
Published online:
16
March
2020
We report variation of the structural, electronic and optical properties of 
perovskite compound in the 0–15 GPa pressure range, using density functional theory, implemented in the Wien2k code. With the increase in pressure, crystal squeezes while its cubical symmetry remains unbroken. The calculated electronic properties reveal that has a narrow direct band gap of 0.98 eV. The band gap, however, decreases with increase in pressure, and at 15 GPa, shows metallic behavior. This reveals the high sensitivity of to pressure increase. Furthermore, the calculated pressure-dependent optical properties of would find interesting place in optoelectronic devices.
© Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature, 2020
