CdHg（SCN）_4晶体的热容及激光损伤机制研究 相关：CMTC晶体 密度泛函理论 声子谱 采用密度泛函微扰理论（DFPT）和模守恒赝势方法,研究了CdHg（SCN）4（CMTC）晶体的声子态密度和声子色散谱.
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Based on density functional perturbation theory (DFPT) and combined with the norm-conserving pseudopotential method, the lattice dynamic simulation is presented.
基于密度泛函微扰理论(DFPT)结合模守恒赝势方法进行晶格动力学模拟。
The results reveal that it is viable to calculate the electron structure and phonon energy of lead using LDA and DFPT methods, and the calculated results are credible.
结果表明，采用LDA的平面波赝势方法和DFPT方法计算铅的电子结构和声子能量切实可行，计算结果可靠。
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