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本文采用LMTO-ASA能带计算方法,以冻结声子的近似模型,计算了GaP和GaAs的长波声子光学模单声子形变势.讨论了几种不同的计算方案并同非局域赝势法(NEPM)的计算结果进行了比较.研究表明,LMTO-ASA的各计算方案中与NEPM方法的结果最为接近的是空球跟随相应原子球位移的冻结势计算方案,其结果与实验结果的符合程度不亚于NEPM方法.从而为闪锌矿结构半导体长光学声子形变势的计算提供了一种可行的从头计算方法.
In this paper, the LMTO-ASA energy band calculation method is used to calculate the phonon modes of long-wavelength phonon optics of GaP and GaAs by using the approximate model of the frozen phonon. Several different calculation schemes are discussed and the same as the non-local pseudopotential (NEPM) are compared.The results show that the closest solution to the NEPM method in each calculation scheme of LMTO-ASA is the calculation scheme of the free-space potential of the empty ball following the corresponding atomic ball displacement, and the result is in agreement with the experimental results The degree of coincidence is as good as that of the NEPM method, thus providing a feasible ab initio calculation method for the calculation of the long optical phonon deformation in sphalerite semiconductors.