First-principles study of electronic, mechanical, and optical properties of M 3 GaB 2 (M = Ti, Hf) MAX phases

• Published in: Heliyon Vol. 10; no. 13; p. e33651
• Main Authors: Ishtiaq, A K M Naim, Uddin, Md Nasir, Afsary, Noor, Alam, Md Koushik, Islam, Shariful, Rasel, Md Omar Faruk, Ali, Md Ashraf, Hoque, Karimul
• Format: Journal Article
• Language: English
• Published: England 15.07.2024
• Subjects: Electronic properties; Optical properties; MAX phases; Mechanical properties; DFT study

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, M GaB (M = Ti, Hf). Chemical st...