DFT aspects of the elastic, mechanical, magnetic, thermodynamic and optical properties of Ce₃XY perovskites

ABSTRACT

We report some unclarified physical properties of Ce₃XY (X = Al, In and Y = C, N) inverse cubic perovskites by conducting a density functional theory (DFT) study. The elastic, mechanical, magnetic, thermodynamic and optical properties of these compounds were addressed. Obtained elastic data prove the mechanical stability, elastic anisotropy and brittle mechanical character for all investigated compounds. Vickers hardness values follow the Ce₃InC > Ce₃AlN > Ce₃InN > Ce₃AlC sequence. All compounds show ionic bonding except the Ce₃AlC in which covalent bonding is dominant. Besides, all compounds exhibit ferromagnetic ordering. The calculated total magnetic moments arise between 2.22μ_B and 2.67μ_B. Their magnitudes follow Ce₃InN > Ce₃AlN > Ce₃InC > Ce₃AlC range. Temperature dependence of heat capacity, entropy, thermal conductivity and Debye temperature of the compounds exhibit identical characteristics of typical solids. Optical property results suggest that these compounds are both good optical absorbers and conductors, in particular for practical applications in the ultraviolet (UV) region.

KEYWORDS:

• Rare earth
• perovskites
• elastic
• magnetic
• optical
• DFT

Disclosure statement

No potential conflict of interest was reported by the author(s).

Data availability

The raw/processed data required to reproduce these findings cannot be shared at this time due to legal or ethical reasons.