First-principle calculations of electronic and optical properties of SrCO₃ compound under high pressure

ABSTRACT

The geometric, electronic and optical properties of SrCO₃ under pressure up to 20 GPa are studied based on the density functional theory. The optimised structure parameters are in good agreement with the available experimental values. Meanwhile, the pressure dependence of the electronic band structure, density of states and partial density of states of SrCO₃ were presented. It is shown that SrCO₃ is an insulator with an indirect gap of 4.44 eV, and a pressure induced decrease of the band gap is observed. Moreover, the evolution of the dielectric function, absorption coefficient ($\alpha \left(\omega \right)$), reflectivity ($\text{R}\left(\omega \right)$), and the real part of the refractive index ($\text{n}\left(\omega \right)$) at high pressure are also presented. According to our work, we found that the optical properties of SrCO₃ undergo a red shift with increasing pressure. These results suggest technological applications of such materials in extreme environments.

KEYWORDS:

• SrCO₃
• high pressure
• density functional theory

Acknowledgements

Parts of the calculations were performed at the Center for Computational Science of CASHIPS, the ScGrid of Supercomputing Center, and the Computer Network Information Center of the Chinese Academy of Sciences. Jian Geng and Jin Wu designed this work. Jian Geng wrote the manuscript and prepared all tables and figures. All authors reviewed the manuscript.

Disclosure statement

No potential conflict of interest was reported by the author(s).