Theoretical investigation of structural, electronic, dielectric and optical characteristics of cubic perovskite BaCeO3

Abstract

Structural, electronic and optical parameters of a cubic perovskite BaCeO3 were calculated using FP-LAPW with WIEN2K code. The calculated band structure confirmed the semiconducting behaviour of BaCeO3 with an indirect band gap of 2.33 eV. The charge density distribution plot in the present study clearly indicates that a strong ionic bonding between Ba and O exists with a mixture of ionic and covalent bonding between Ce and O in the cubic phase BaCeO3. Further, the real and imaginary sections of the relative permittivity, index of refraction, coefficients of absorption and reflection, energy loss function, coefficient of extinction, and optical conductivity of BaCeO3 were calculated using FP-LAPW in the photon energy range between 0 and 30 eV, and interesting results are reported. The maximum absorption of photons occurred at 17.33 eV, which is more favourable for optoelectronic devices application.

Keywords

• band structure
• optical characteristics
• fp-lapw
• relative permittivity
• refraction index