Affiliation:
1. School of Physics and Optoelectronic Engineering, Xidian University , Xi’an, Shaanxi 710071 , P.R. China
2. National Supercomputing Center in Shenzhen , Shenzhen 518055 , P.R. China
Abstract
Abstract
The mechanical, electronic, and optical properties of β-B6O 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-B6O 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-B6O is a semiconductor. The research of the electron localization function shows that the bonds of β-B6O are covalent bonds, which can increase the stability of the compound. The phonon dispersion curves present the dynamical stability of β-B6O under pressures of 0 and 50 GPa. The optical properties of β-B6O are also calculated. In the energy range from 0 to 18 eV, β-B6O 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-B6O 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-B6O 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-B6O.
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy,Mathematical Physics
Cited by
3 articles.
订阅此论文施引文献
订阅此论文施引文献,注册后可以免费订阅5篇论文的施引文献,订阅后可以查看论文全部施引文献