First-principles study of the physical properties of Ti₂SnX (X: C, N) based 211-MAX phases

In this article, we report the physical behavior of Ti₂SnX (X: C, N) compounds that belong to the family 211-MAX phases and provide a detailed analysis of their structural parameters, electronic structures, and optical spectra in comparison with available literature. The calculations carried out to perform this study are based on the full-potential linearized augmented-plane-wave (FP-LAPW) method within the Density functional theory (DFT). Like other MAX phases, the electronic structure calculations show the Ti₂SnX (X: C, N) compounds as metallic with a considerable density of states (DOS) over the Fermi level. In addition, these compounds exhibited symmetrical electronic structures for up and down spin states and a negligible magnetic moment of 0.00036 μ_β and 0.00153 μ_β for Ti₂SnC and Ti₂SnN, respectively. Our detailed predictions of the structural and electronic properties are well-matched to the available literature. These compounds exhibited the static refractive indices in the x- and z- directions, respectively, as 8.17 and 6.95 for Ti₂SnC and 10.07 and 9.73 for Ti₂SnN. Moreover, we comprehensively discussed the reflection and absorption of light by these 211-MAX phases, which may benefit researchers in the relevant field.