用第一性原理计算六角BC_2N的光学性质(英文)

Optical properties of hexagonal BC_2N using first-principles calculations

基于采用密度泛函理论详细计算了六角化合物BC_2N的光学性质,包括介电函数、折射指数、吸收、能量损失谱、反射,计算结果表明:六角化合物BC_2N的光学性质与c-BN的光学性质相似.

We report detailed ab initio calculations of the optical properties of hexagonal BC2N compound using the pseudopotential density function method, including the dielectric function, the refractive index, the absorption, the electron energy-loss spectrum, and the reflectivity. Our calculated results show that optical properties of hexagonal BC2N are similar to c-BN.