Based on the generalized gradient approximation ( GGA ) of density functional theory ( DFT ) and the full-potential linearized augmented plane wave ( FLAPW ) at the level including all electrons, the lattice parameters of graphite are calculated and optimized. 在全电子水平上,基于广义梯度近似(GGA)的密度泛函理论和全势能线性缀加平面波方法(FLAPW)计算了石墨的晶体参数和弹性波速;
We present theoretically the technologically essential Auger recombination lifetimes in narrow-gap semiconductor superlattices by a fully first-principles formalism, based on accurate energy bands and wave functions provided by the full-potential linearized augmented plane wave scheme. 通过第一性原理的完整形式,基于全势能线性化增广平面波方法确定的精确能带结构和波函数,推算了技术上具有重要意义的窄带隙半导体超晶格中载流子俄歇复合时间。