Optical properties of heterodiamond B2CN using first-principles calculations
Optical properties of heterodiamond B2CN using first-principles calculations
复制标题
DOI：
10.1063/1.1758781
复制
发表时间：
2004-05
影响因子：
4
通讯作者：
Jian Sun;Hui-Tian Wang;N. Ming;Julong He;Yongjun Tian
中科院分区：
文献类型：
--
作者：
Jian Sun;Hui-Tian Wang;N. Ming;Julong He;Yongjun Tian
采用赝势密度泛函方法对异质金刚石B 2 CN化合物的光学性质进行了详细的从头计算，包括介电函数、折射率、吸收、电子能量损失谱和反射率.研究了这些光学性质的偏振依赖性。结果表明，B 2 CN的缺电子特性导致了一些特征。
We report detailed ab initio calculations of the optical properties of a heterodiamond B 2 CN compound using the pseudopotential density functional method, including the dielectric function, the refractive index, the absorption, the electron energy-loss spectrum, and the reflectivity. The polarization dependencies of those optical properties are investigated. The results indicate that the electron-deficiency characteristic of B 2 CN gives rise to some features.