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。