The full potential linear augmented plane wave ( FLAPW ) method is used to study geometric and electronic structure of δ - Pu monolayers corresponding to the ( 100 ) and ( 111 ) surfaces in the generalized-gradient approximation ( GGA ). 采用全势线性缀加平面波(FLAPW)方法,在广义梯度近似(GGA)下研究了单层δ-钚(100)和(111)面的几何和电子结构。
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;
With the help of the full potential linearized augmented plane wave ( FP-LAPW ) method based on the density functional theory ( DFT ), we investigated the electronic structure and the magnetism of the interface and surface structure. 本文就是借助计算机模拟NiO的表面和界面结构,结合基于密度泛函理论的全势线性缀加平面波方法(FP-LAPW)对NiO表面,界面结构的电子结构以及磁性进行理论研究。
We calculate the atomic and electronic structure of β _SiC ( 001 ) _ ( 2 × 1 ) using augmented plane wave and local orbital ( APW + LO ) method. 利用缀加平面波加局域轨道(APW+LO)的第一性原理方法计算了βSiC(001)(2×1)表面的原子及电子结构。
By layered crystal model approximation, all-electron linear augmented plane wave film method is employed to investigate the atomic structure of surface alloy Cu ( 001 ) c ( 2 × 2 ) - Pd. 在层晶模型近似下,采用薄膜全电子线性缀加平面波(LAPW)方法研究了表面合金Cu(001)c(2×2)-Pd的原子结构。