First-principle calculations of structural properties and effective-mass of zinc-blende ZnTe and CdTe
First-principle calculations of structural properties and effective-mass of zinc-blende ZnTe and CdTe
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DOI：
10.7498/aps.54.5293
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发表时间：
2005-11
期刊：
影响因子：
--
通讯作者：
D. He;Chen Xiaoshuang;Sun Li-zhong;Zhou Xiao-Hao;Lu Wei
中科院分区：
文献类型：
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作者：
D. He;Chen Xiaoshuang;Sun Li-zhong;Zhou Xiao-Hao;Lu Wei
采用自一致全势线性化增广平面波方法，在第一性原理的形式下计算了锌-闪锌矿ZnTe和CdTe的电子能带结构。为了阐明布里渊区中心附近的电子性质，并为电子和光学器件的材料设计提供有效的指导，我们将第一性原理能带计算与有效质量近似联系起来。基于有效质量哈密顿量对锌-闪锌矿对称的电子性质进行了解析研究。通过再现BZ中心附近计算得到的能带结构，确定了有效质量参数，如晶体场分裂、自旋轨道分裂、电子有效质量和空穴有效质量以及相应的类luttinger参数。所得结果与现有的实验值和理论值吻合较好。
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.