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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
引用本文:段鹤,陈效双,孙立忠,周孝好,陆卫.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[J].物理学报,2005,54(11):5293-5300.
作者姓名:段鹤  陈效双  孙立忠  周孝好  陆卫
作者单位:中国科学院上海技术物理研究所红外物理国家重点实验室,上海 200083
基金项目:中国科学院“百人计划”基金(批准号:200112),国家自然科学基金重点项目(批准号:10234040),国家自然科学基金(批准号:60476040,60221502),上海市科学技术委员会重点基金(批准号:02DJ14066),上海市信息化专项资金项目(批准号:2003F012)和国家重点基础研究发展规划项目(批准号:2001CB610407)资助的课题.
摘    要: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. 关键词: FLAPW 电子结构 有效质量

关 键 词:FLAPW  电子结构  有效质量
文章编号:1000-3290/2005/54(11)/5293-08
收稿时间:01 25 2005 12:00AM
修稿时间:2005-01-252005-04-25

First-principle calculations of structural properties and effective-mass of zinc-blende ZnTe and CdTe
Duan He,Chen Xiao-Shuang,Sun Li-Zhong,Zhou Xiao-Hao,Lu Wei.First-principle calculations of structural properties and effective-mass of zinc-blende ZnTe and CdTe[J].Acta Physica Sinica,2005,54(11):5293-5300.
Authors:Duan He  Chen Xiao-Shuang  Sun Li-Zhong  Zhou Xiao-Hao  Lu Wei
Institution:National Laboratory for Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China
Abstract: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.
Keywords:FLAPW  electronic properties  effective masses
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