First-principles study of electronic, mechanical, and optical properties of MGaB (M = Ti, Hf) MAX phases.

Integrating ceramic and metallic properties in MAX phases makes them highly desirable for diverse technological applications. In this study, through first-principles density functional theory (DFT), we investigated the physical properties of two new 312 MAX compounds, MGaB (M = Ti, Hf). Chemical stability is confirmed via formation energy assessment, while mechanical stability is established by determining elastic stiffness constants.