Theory of Composite-Band Wannier States and Order-N Electronic-Structure Calculations
Theory of Composite-Band Wannier States and Order-N Electronic-Structure Calculations
复制标题
复合能带Wannier态理论与N阶电子结构计算
DOI：
10.1143/jpsj.69.3773
复制
发表时间：
1999
影响因子：
1.7
通讯作者：
T. Fujiwara
中科院分区：
文献类型：
--
作者：
T. Hoshi;T. Fujiwara
从 N 阶电子结构公式中，导出了哈密顿量，其中最低本征态是广义或复合能带 Wannier 态。该哈密顿量将 Wannier 态的局域性映射到虚拟杂质态的局域性以及键合轨道的扰动。这些理论在金刚石结构固体中得到了证明，其中 Wannier 态是通过实用的 N 阶算法和哈密顿量构建的。结果给出了共价键系统中万尼尔态的原型图。
From the order-N electronic-structure formulation, a Hamiltonian is derived, of which the lowest eigen state is the generalized or composite-band Wannier state. This Hamiltonian maps the locality of the Wannier state to that of a virtual impurity state and to a perturbation from a bonding orbital. These theories are demonstrated in the diamond-structure solids, where the Wannier states are constructed by a practical order-N algorithm with the Hamiltonian. The results give a prototypical picture of the Wannier states in covalent-bonded systems.