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First-principles study of electronic, mechanical, and optical properties of M3GaB2 (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, M3GaB2 (M = Ti, Hf). Chemical s...

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Main Authors: A.K.M. Naim Ishtiaq, Md Nasir Uddin, Noor Afsary, Md Koushik Alam, Shariful Islam, Md Omar Faruk Rasel, Md Ashraf Ali, Karimul Hoque
Format: Artigo
Language:Inglês
Published: Elsevier 2024-07-01
Series:Heliyon
Subjects:
DFT study
MAX phases
Mechanical properties
Electronic properties
Optical properties
Online Access:http://www.sciencedirect.com/science/article/pii/S2405844024096828
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