Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme
Full-potential nonorthogonal local-orbital minimum-basis band-structure scheme
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DOI：
10.1103/physrevb.59.1743
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发表时间：
1999-01-15
影响因子：
3.7
通讯作者：
Eschrig, H
中科院分区：
文献类型：
--
作者：
Koepernik, K;Eschrig, H
我们提出了一个基于重叠非正交轨道线性组合的全势能带结构方案。晶体势和密度表示为局部重叠非球形贡献的晶格和。交换势和关联势分解成局部部分是使用单位分割技术得到的局部形状函数，它正好加到整个晶体的单位上，并且很容易进行数值处理。该方法是全电子的，这意味着核弛豫被适当地考虑。然而，本征值问题被减少到一个最小价轨道基础的尺寸。sp和过渡金属的计算结果与其他全电位方法相当。金刚石晶格上的计算表明，我们的方法的开放结构的适用性。由此产生的所有实空间函数的局部描述允许替代无序材料的治疗。[S0163-1829（99）09303-0]。
We present a full-potential band-structure scheme based on the Linear combination of overlapping nonorthogonal orbitals. The crystal potential and density are represented as a lattice sum of local overlapping nonspherical contributions. The decomposition of the exchange and correlation potential into local parts is done using a technique of partitioning of unity resulting in local shape functions, which add exactly to unity in the whole crystal and which are very easily treated numerically. The method is all-electron, which means that core relaxation is properly taken into account. Nevertheless, the eigenvalue problem is reduced to the dimension of a minimum valence orbital basis only. Calculations on sp and transition metals give results comparable to other full-potential methods. The calculations on the diamond lattice demonstrate the applicability of our approach to open structures. The consequent local description of all real-space functions allows the treatment of substitutional disordered materials. [S0163-1829(99)09303-0].