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研究了温度对Holstein分子晶体模型能带结构的影响,结果表明固体的能带宽度和禁带宽度都与电子和热声子相互作用以及热膨胀密切相关.对一维Li原子晶格链,在所选定的参数下,1s和2s的能带宽度随着温度的增加而变窄,两带之间的禁带宽度变宽,这些结果与实验结果在定性上是一致的.显然,研究能带结构的温度依赖性对于理解固体的光学和输运性质都是十分重要的.
The influence of temperature on the energy band structure of the Holstein molecular crystal model is studied. The results show that both the energy band gap and the forbidden band width are closely related to the interaction between electrons and thermoacoustic phonons and the thermal expansion. For one-dimensional lattice of Li atoms, Under the selected parameters, the energy band widths of 1s and 2s narrow with increasing temperature, and the bandgap width between the two bands becomes wider. These results are qualitatively consistent with the experimental results. Obviously, The temperature dependence of the structure is important to understand the optical and transport properties of solids.