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本文在LMTO-ASA 自治能带计算的基础上,采用冻结声子模型,对C、Si、Ge、Sn在A轴和△轴的光学声子形变势(ODPs)进行了第一原理计算,并考察了自治电荷密度计算中所取用的特殊k点的数目对ODPs计算结果的影响以及在Γ点附近各形变势之间的相互关系.讨论了同一材料各形变势随k的变化规律以及不同材料之间各形变势的变化趋势.
Based on the calculation of LMTO-ASA energy band, the first phonon momentum model of C, Si, Ge and Sn are used to calculate the optical phonon deformation (ODPs) in the A-axis and the △ -axis The effects of the number of special k-points used in the calculation of autonomous charge density on the calculation results of ODPs and the correlation between the deformations around the Γ point were investigated. The variation laws of the deformations of the same material with k were discussed. Changes in the trend between the various forms of material.