Abstract
Using the first-principles technique, we systematically investigate the elastic, electronic, mechanical and optical properties of Al3BC3. The calculated structural parameters of Al3BC3 are in agreement with the experimental results. Electronic structure calculations indicate that Al3BC3 has a larger indirect band gap. Based on the first-principles model of intrinsic hardness, the theoretical hardness of Al3BC3 is calculated to be 14.7 GPa, indicating a potential hard material. The analyses of electronic structure, charge density distribution and Mulliken overlap population provide further understanding of the hardness and C—B bonding properties of Al3BC3.
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