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The FP-LAPW method is utilized to investigate the elastic, optoelectronic and thermoelectric properties of [Formula: see text] [Formula: see text] and [Formula: see text] 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. [Formula: see text] and [Formula: see text] are categorized as ductile compounds, whereas the [Formula: see text] compound is in the critical region between ductile and brittle. The DOS and the band structure calculations reveal indirect [Formula: see text]–[Formula: see text] 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.

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The structural, elastic, chemical bonding, electronic and optical properties of the cubic perovskites RbCaX 3 ( X = F , Cl ) compounds are obtained by the full-potential linear augmented plane wave (FP-LAPW) method based on the density functional theory. The calculated lattice constants and bulk moduli within GGA agree with previous calculations. It is found that the bulk modulus decreases as the lattice constant increases when traversing from F to Cl in RbCaX 3. Both compounds are found to be elastically stable and anisotropy from the analysis of elastic constants. The analysis of Poisson's ratio, Cauchy pressure and Pugh's index ratio indicate that the RbCaF 3 is brittle compound while the RbCaCl 3 is ductile compound. The Debye temperature for the RbCaX 3 compound evaluates from the average sound velocity. Both compounds are found to have the indirect band-gap ( M -Γ) from calculating the band structure. The bonding nature of RbCaX 3 compounds is ionic with a minute covalent bonding. The optical properties are calculated for radiation up to 30 eV. The main peaks of the optical spectra are discussed in terms of the calculated electronic structure. A beneficial optoelectronic and optics technology is predicted from optical spectra.

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