Based on LCAO calculations, there are four atomic orbitals () per atom.We thus have eight Bloch orbitals in the two atoms in a unit cell.We have constructed the Hamiltonian matrix.

 
  • 摘要:利用原子轨道线性叠加方法,选择一个单位细胞有两个原子,每各原子有四各轨道,所以我们有汉米尔顿矩阵。
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