The first-principle study of the electronic, optical and thermoelectric properties of XTiO3 (X = Ca, Sr and Ba) compounds

The FP-LAPW method is utilized to investigate the elastic, optoelectronic and thermoelectric properties of XTiO3XTiO3 (X=Ca, Sr(X=Ca, Sr and Ba)Ba) within the GGA. The calculated lattice constants and bulk modulus are found in agreement with previous studies. The present oxide-perovskite compounds are characterized as elastically stable and anisotropic. CaTiO3CaTiO3 and SrTiO3SrTiO3 are categorized as ductile compounds, whereas the BaTiO3BaTiO3 compound is in the critical region between ductile and brittle. The DOS and the band structure calculations reveal indirect (M(M-G)G) energy bandgap for the present compounds. The hydrostatic pressure increases the energy bandgap and the width of the valence band. The character of the band structure does not change due to this pressure. The optical parameters are calculated in different radiation regions. Beneficial optics applications are predicted as revealed from the optical spectra. The transport properties are applied as a function of the variable temperatures or carrier concentration. It is found that the compounds under study are classified as a p-type semiconductor. The majority charge carriers responsible for conduction in these calculated compounds are holes rather than electrons.