Full Heuslers alloys are a fascinating class of materials leading to many technological applications. These have been studied widely under ambient conditions. However, less attention been paid to study them under the effect of compression and strain. Here in this work Co2YZ (Y= Cr, Nb, Ta, V and Z = Al, Ga) Heusler alloys have been studied comprehensively under pressure variations. Calculated lattice constants are in reasonable agreement with the available data. It is determined that lattice constant deceases with the increase in tensile stress and increases by increasing pressure in reverse direction. Band profiles reveals the half metallic nature of the studied compounds. The bond length decreases while band gap increases in compressive strain. The compounds are found to be reflective in visible region, as characteristics of the metals. The magnetic moments reveal the half-mettalic ferromagnetic nature of the compounds.
The extensive applications of MXenes, a novel type of layered materials known for their favorable characteristics, have sparked significant interest. This research focuses on investigating the influence of surface functionalization on the behavior of Mn2NTx (Tx=O2, F2) MXenes monolayers using the "Density functional theory (DFT) based full-potential linearized augmented-plane-wave (FP-LAPW)" method. We elucidate the differences in the physical properties of Mn2NTx through the influence of F and O surface functional groups. We found that O-termination results in half-metallic behavior, whereas the F-termination evolves metallic characteristics within these MXene systems. Similarly, surface termination has effectively influenced their optical absorption efficiency. For instance, Mn2NO2 and Mn2NF2 effectively absorb UV light ~50.15×104 cm-1 and 37.71×104 cm-1, respectively. Additionally, they demonstrated prominent refraction and reflection characteristics, which are comprehensively discussed in the present work. Our predictions offer valuable perspectives into the optical and electronic characteristics of Mn2NTx-based MXenes, presenting the promising potential for implementing them in diverse optoelectronic devices.