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.