赝势法

  • 网络pseudopotential;USPP;Pseudopotentials;pseudopotential method
赝势法赝势法
  1. 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 .

  2. 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 .

  3. 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 .

  4. 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 .

  5. 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 .

  6. 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

  7. 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 .

  8. 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 .

  9. 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