赝势法

采用第一原理赝势法计算，分析和讨论了混晶无序效应对电子热俘获势垒精细结构的影响。

We adopted the pseudopotential method and the first principle to calculate the alloy disorder effect of the atoms surrounding the impurity atoms .

基于经验赝势法得到的能带结构数据，采用分段多项式拟合获得ZnS能带结构的解析表达式，建立解析能带模型。

By fitting the empirical pseudopotential band structure data using piecewise polynomials , an analytical band model of ZnS is presented for thin-film electroluminescent devices .

采用基于密度泛函理论的第一性原理赝势法对Ag掺杂ZnO的几何结构、杂质形成能和电子结构进行了比较系统的研究。

A method using first principles and pseudopotentials based on density functional theory is applied to calculate the geometric structure , the formation energy of impurities , and the electronic structure of ZnO doped with Ag .

使用基于密度泛函理论的第一性原理赝势法和超原胞模型，研究了吸附在Cu（100）表面上的二维有序排列的幻数团簇Nb4的结构稳定性及其电子结构性质。

First-principles density-functional theory and supercell models are employed to study the structural stability and electronic properties of the periodic two-dimensional arrays of identical Nb_4 clusters on the Cu ( 100 ) surface .

使用基于局域密度泛函理论的第一原理赝势法，计算了锂离子电池非碳类负极材料InSb各种锂嵌入情况时的形成能以及相应的电子结构。

An ab initio method with norm conserving non local pseudopotentials based on the local density functional theory has been used to investigate the non carbon bearing anode material InSb for lithium batteries . The formation energies of lithium intercalation and their electronic structures have been calculated .

基于密度泛函理论的第一性原理赝势法

First-Principles with Pseudopotentials Method Based on the Density Functional Theory

本文应用基于密度泛函理论的第一性原理赝势法，较系统地研究了铜体相和表面相，以及锂离子在铜薄膜中的扩散行为。

Based on the density functional theory , the first principles calculation was performed to investigate the bulk , surface copper and the diffusion in the copper thin film .

两种赝势法计算结果相比，用平面波超软赝势法得到的导带最低点位置更靠近布里渊区M（0,05,0）点。

The result obtained with plane wave ultrasoft pseudopotential method does not show any marked camel back , and its U point is closer to M ( 0,0 500,0 ) point than that with norm conserving pseudopotential method .

相对论赝势的从头计算法研究铀酰离子电子结构

Relativistic Pseudopotential ab initio Study of Electronic Structure in Uranyl Cations