The electronic structure, dielectric function, complex reflectivity index and absorption spectra of the perfect scheelite-and raspite-structured PWO crystal have been calculated using LAPW+ LO method. 利用完全势缀加平面波局域密度泛函近似,计算了完整的白钨矿结构和斜钨矿结构的钨酸铅晶体的电子结构,模拟计算了复数折射率、介电函数及吸收光谱。
This phenomenon is studied theoretically by a refined model, i.e., the transition-metal substrate is treated whh high accuracy by the film LAPW method, while the simple metal overlayer is simulated by the jellium model. 作者提出了胶体-原子薄片模型来研究这一现象。过渡金属基底用薄膜线性级加平面波(LAPW)法精确处理,而简单金属覆层则用胶体(jellium)模拟。
The study of basis function in LAPW method and work function of overlayer-substrate system 薄膜LAPW方法的基函数研究与吸附系统功函数
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。