First-principles Prediction for Mechanical and Optical Properties of Al3 BC3
QIU Ping-Yi**
College of Mathematics and Physics, Shijiazhuang University of Economics, Shijiazhuang 050031
Abstract ：Using the first-principles technique, we systematically investigate the elastic, electronic, mechanical and optical properties of Al3 BC3 . The calculated structural parameters of Al3 BC3 are in agreement with the experimental results. Electronic structure calculations indicate that Al3 BC3 has a larger indirect band gap. Based on the first-principles model of intrinsic hardness, the theoretical hardness of Al3 BC3 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 Al3 BC3 .
出版日期: 2014-05-26
:
62.20.Qp
(Friction, tribology, and hardness)
71.15.Mb
(Density functional theory, local density approximation, gradient and other corrections)
71.10.-w
(Theories and models of many-electron systems)
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2014, Vol. 31 
