The electronic structure of GaAs/AlxGa1－xAs superlattices has been investigated by an ab initio calculation method-the conjugate gradient (CG) approach.In order to determine that,a conventional CG scheme is modified for our superlattices:First,apart from the former scheme,for the fixed electron density n(z),the eigenvalues and eigenfunctions are calculated,and then by using those,reconstruct the new n(z).Also,for every kz,we apply the CG schemes independently.The calculated energy difference between two minibands,and Fermi energy are in good agreement with the experimental data.%改进了一种从头计算方法-共轭梯度方法，研究了超晶格GaAs/AlxGa1－xAs的电子结构．根据超晶格的基本方程，在固定电子密度n(z)下，求解了基本方程的本征值和本征函数，并由它们组成新的n(z)，重复此过程直到得自洽解．另按超晶格基本方程的具体情况，对每个kz独立地应用了共轭梯度方法，此可大大节省与Gram-Schmit正交化有关的时间．计算了超晶格的两个最低子能带之间的能量差和Fermi能量，其模拟计算的结果与对应的实验数值一致．
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机译：The electronic structure of GaAs/AlxGa1－xAs superlattices has been investigated by an ab initio calculation method-the conjugate gradient (CG) approach.In order to determine that,a conventional CG scheme is modified for our superlattices:First,apart from the former scheme,for the fixed electron density n(z),the eigenvalues and eigenfunctions are calculated,and then by using those,reconstruct the new n(z).Also,for every kz,we apply the CG schemes independently.The calculated energy difference between two minibands,and Fermi energy are in good agreement with the experimental data.%改进了一种从头计算方法-共轭梯度方法，研究了超晶格GaAs/AlxGa1－xAs的电子结构．根据超晶格的基本方程，在固定电子密度n(z)下，求解了基本方程的本征值和本征函数，并由它们组成新的n(z)，重复此过程直到得自洽解．另按超晶格基本方程的具体情况，对每个kz独立地应用了共轭梯度方法，此可大大节省与Gram-Schmit正交化有关的时间．计算了超晶格的两个最低子能带之间的能量差和Fermi能量，其模拟计算的结果与对应的实验数值一致．
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