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运用紧束缚双带模型对MX化合物晶格振动的计算发现 ,晶格振动谱由一条声频支和三条光频支组成 ,进一步得到了出现元激发时 ,晶格振动色散关系中的分立频率和相应的定域振动模 .在MX化合物红外吸收谱的计算中发现对应不同元激发红外谱具有不同的特征 .
The calculation of the lattice vibration of the MX compound using the tight-binding double-band model found that the lattice vibrational spectrum consists of one acoustic branch and three optical branches, and the discrete frequencies in the vibrational dispersion of the lattice and the corresponding frequencies In the calculation of the infrared absorption spectrum of the MX compound, it has been found that the corresponding infrared spectra of different excited states have different characteristics.