• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Zeitschrift fur Physik, B. Condensed Matter >Ab initio calculation of elastic constants and electronic properties of ZnSe and ZnTe under uniaxial strain
【24h】

Ab initio calculation of elastic constants and electronic properties of ZnSe and ZnTe under uniaxial strain

机译：单轴应变下ZnSe和ZnTe的弹性常数和电子性质的从头算

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The second and third order elastic constants of ZnSe and ZnTe, the electronic deformation potentials, and other bulk properties under uniaxial strains are calculated. We used first-principles density-functional theory applied to supercells with the plane wave method and energy cutoffs of 30-40 Ry. The 3d states of Zn were treated as core states but a nonlinear core correction was used for the exchange and correlation energy. We determined the internal strain parameter and calculated the deformation density of unstrained ZnSe with and without Zn-3d valence states. The change of the electron density in ZnSe due to uniaxial strain in [001], [110], and [111] directions is demonstrated. We also present the density of states and the change of the deformation density of bulk ZnTe due to biaxial strain like in a thin epilayer on a GaAs(001) substrate. The change of the density of states is also discussed here. Finally, the Luttinger parameters of ZnSe are calculated.
机译：计算了单轴应变下ZnSe和ZnTe的二阶和三阶弹性常数，电子变形势和其他体积特性。我们使用第一原理密度泛函理论通过平面波方法和30-40 Ry的能量截止应用于超级电池。 Zn的3d态被视为核心态，但非线性核心校正被用于交换和相关能。我们确定了内部应变参数，并计算了具有和不具有Zn-3d价态的未应变ZnSe的变形密度。证明了由于[001]，[110]和[111]方向的单轴应变，ZnSe中电子密度的变化。我们还提出了状态密度和由于双轴应变而在GaAs（001）衬底上的薄外延层中引起的整体ZnTe变形密度的变化。这里还讨论了状态密度的变化。最后，计算了ZnSe的Luttinger参数。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号