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Electronic structure and optical properties of cubic Ce0.5La0.5AlO3 under the different pressures: a DFT study

DAN LI1,*

Affiliation

  1. Department of Optics and Electronic Information, Hubei University of Education, Wuhan, 430205 China

Abstract

Using the Heyd-Scuseria-Ernzerhof screened hybrid functional, we systematically investigate the electronic structure and optical properties of cubic Ce0.5La0.5AlO3 under varying pressure. The lattice constant decreases significantly as pressure increases. For electronic properties, the band gap exhibits a steady reduction with rising pressure. Meanwhile, the bandwidths of two higher valence bands and conduction band increase, though the lowest valence band remains unaffected. Optically, pressure enhances the strongest peak of the imaginary part of the dielectric constant, induces a slow increase in the static dielectric constant, and causes distinct blue-shift in the prominent peaks of the absorption coefficient, reflectivity, and energy-loss function..

Keywords

Electronic structure, Optical properties, Pressure, Heyd-Scuseria-Ernzerhof screened hybrid functional.

Submitted at: June 17, 2025
Accepted at: Feb. 4, 2026

Citation

DAN LI, Electronic structure and optical properties of cubic Ce0.5La0.5AlO3 under the different pressures: a DFT study, Journal of Optoelectronics and Advanced Materials Vol. 28, Iss. 1-2, pp. 42-50 (2026)