CAJ | 학술논문

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．
개진료일충종두계산방법-공액제도방법，연구료초정격GaAs/AlxGa1－xAs적전자결구．근거초정격적기본방정，재고정전자밀도n(z)하，구해료기본방정적본정치화본정함수，병유타문조성신적n(z)，중복차과정직도득자흡해．령안초정격기본방정적구체정황，대매개kz독입지응용료공액제도방법，차가대대절성여Gram-Schmit정교화유관적시간．계산료초정격적량개최저자능대지간적능량차화Fermi능량，기모의계산적결과여대응적실험수치일치．
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.