| Sumario: | The mechanical, electronic, and optical properties of β-BO are calculated by first-principles. The structural optimization and all properties are calculated by the method of generalized gradient approximation - Perdew, Burke and Ernzerhof (PBE). The hardness of β-BO is 39 GPa under a pressure of 0 GPa, which indicates that it belongs to a hard material. The band gap is indirect with a value of 1.836 eV, showing that β-BO is a semiconductor. The research of the electron localization function shows that the bonds of β-BO are covalent bonds, which can increase the stability of the compound. The phonon dispersion curves present the dynamical stability of β-BO under pressures of 0 and 50 GPa. The optical properties of β-BO are also calculated. In the energy range from 0 to 18 eV, β-BO presents high reflectivity; it has a strong absorption in the energy range from 3 to 18 eV. The refractive index results show that light propagates through the β-BO in a difficult manner in the energy range from 6.9 to 16.5 eV. In addition, the energy of the plasma frequency for β-BO is 16.6 eV and the peak value of the loss function is 13.6. These properties provide the basis for the development and application of β-BO.
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