College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471023, China.
Department of Chemistry and Center for Molecular Simulation, University of Calgary, Calgary, Alberta, T2N1N4 Canada.
Sci Rep. 2016 Dec 22;6:39790. doi: 10.1038/srep39790.
The structural, elastic, electronic and optical properties of MoAlB were investigated by first-principles calculations. The hardness of MoAlB is 12.71 GPa, which is relatively softer and easily machinable compared to the other borides. The analysis of the band structure and density (DOS) of states indicates that MoAlB has a metallic nature. The analysis of the electron localization function (ELF) shows that the Mo-B bond is a polar covalent bond with a short distance, which may increase the stability of the compound. The calculation of the phonon frequencies confirms the dynamical stability of MoAlB. Optical properties of MoAlB are investigated. In the energy range up to ~19 eV, MoAlB possesses high reflectivity and has the strongest absorption in the energy range of 0-23.0 eV. In addition, the plasma frequency of MoAlB is 20.4 eV and MoAlB can change from a metallic to a dielectric response if the incident light has a frequency greater than 20.4 eV.
采用第一性原理计算研究了 MoAlB 的结构、弹性、电子和光学性质。MoAlB 的硬度为 12.71GPa，与其他硼化物相比，MoAlB 相对较软，易于加工。能带结构和态密度（DOS）分析表明，MoAlB 具有金属性质。电子局域函数（ELF）分析表明，Mo-B 键是具有短距离的极性共价键，这可能增加化合物的稳定性。声子频率的计算证实了 MoAlB 的动力学稳定性。研究了 MoAlB 的光学性质。在高达约 19eV 的能量范围内，MoAlB 具有高反射率，在 0-23.0eV 的能量范围内具有最强的吸收。此外，如果入射光的频率大于 20.4eV，MoAlB 的等离子体频率为 20.4eV，MoAlB 可以从金属响应转变为介电响应。
