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本文利用成键轨道近似简化电子能带结构能量的计算,导出了任意杂化下半导体力常数的解析表达式。通过对一些材料声子色散曲线的计算和实验结果的比较,表明该方法是简单有效的。作者将其应用于GaAs(111)-2×2表面声子的研究,得到了该表面的强局域声子模的色散曲线。An analytical expression for the force constants of semiconductors with arbitrary hybridization is derived by using the bond orbital approximation to simplify the calculation of electronic band structure energy of the system. This method is shown to be simple and effective by the comparison between the theoretical calculation and experimental results of phonon dispersion curves of several materials. Applying this method to the study of phonon at GaAs (111)-2×2 sarface, the dispersion curves of phonons that are strongly localized at the surface are obtained.
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