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中国物理学会期刊

闪锌矿结构CdTe和ZnTe能带结构和有效质量的第一性原理计算

CSTR: 32037.14.aps.54.5293

First-principle calculations of structural properties and effective-mass of zinc-blende ZnTe and CdTe

CSTR: 32037.14.aps.54.5293
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  • 基于第一性原理全电子势线性缀加平面波方法(FPLAPW),计算了闪锌矿结构半导体材料ZnTe,CdTe的能带结构.结合闪锌矿对称化合物的有效质量近似理论,对第一性原理的计算结果进行拟合后,得到了ZnTe,CdTe在带隙附近的电子结构.此外还讨论了晶体场分裂能、自旋-轨道相互作用的分裂能和电子、空穴的有效质量及相应的Luttinger参数,结果与实验值相符合.

     

    The electronic band structures of zinc-blende ZnTe and CdTe are calculated by using a self-consistent full-potential linearized augmented plane-wave method within the first-principle formalism. In order to clarify the electronic properties near the Brillouin-zone (BZ) center and give an effective guideline on the material design for electronic and optical devices, we link the first-principle band calculations with the effective-mass approximation. The electronic properties are analytically studied on the basis of the effective-mass Hamiltonian for zinc-blende symmetry. The effective-mass parameters, such as crystal-field splitting, spin-orbit splitting, electronic effective mass,and the hole effective mass and the corresponding Luttinger-like parameters, are determined by reproducing the calculated band structures near the BZ center. The obtained results are in good agreement with available experimental and theoretical values.

     

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