Physical properties 211-type of MAX phases based on Mn2AlX (X = C, N, and F) through first-principles approaches

Over the past two decades, researchers have shown great interest in the MAX phases owing to their intriguing combination of metallic and ceramic properties. In this study, we analyzed the physical properties of the 211-type MAX phases exploiting the Mn2AlX (X = C, N, and F) as base materials. Our main focus lies on exploring their physical characteristics encompassing the lattice parameters, electronic properties, magnetic behavior, and optical properties by employing the “density functional theory (DFT) based full-potential linearized augmented plane wave (FP-LAPW) method”. The obtained results are found consistent with the literature, affirming the reliability of the selected approach. The cohesion of these MAX phases has been verified by calculating their cohesive energies recorded as 5.12 eV, 9.30 eV, and 3.77 eV for Mn2AlC, Mn2AlN, and Mn2AlF, respectively. The Mn2AlX demonstrated non-uniform distributions of the density of states (DOS) that has tuned substantial ground states magnetization with magnitudes of 6.228 μβ, 6.343 μβ, and 13.706 μβ per unit cell for Mn2AlC, Mn2AlN, and Mn2AlF, respectively. These MAX phases have also demonstrated notable variations in their optical absorption and reflectivity spectra, which are dependent on the crystallographic orientation. The static refractive indices for x-component (z-component) recorded for Mn2AlC, Mn2AlN, and Mn2AlF are 8.391 (8.612), 9.162 (6.834), and 5.031(4.219), respectively. This highlights the considerable role of crystallographic orientation on their optical characteristics and also suggests their promising use in photovoltaic systems and other optical devices.