• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Bulletin of the American Physical Society >APS -APS March Meeting 2017 - Event - Accurate donor electron wave functions from a multivalley effective mass theory.
【24h】

APS -APS March Meeting 2017 - Event - Accurate donor electron wave functions from a multivalley effective mass theory.

机译：APS -APS 2017年3月会议-事件-多谷有效质量理论的准确供体电子波函数。

获取原文
       
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Multivalley effective mass (MEM) theories combine physical intuition with a marginal need for computational resources, but they tend to be insensitive to variations in the wavefunction. However, recent papers suggest full Bloch functions and suitable central cell donor potential corrections are essential to replicating qualitative and quantitative features of the wavefunction [1,2]. In this talk, we consider a variational MEM method that can accurately predict both spectrum and wavefunction of isolated phosphorus donors. As per Gamble et. al [1], we employ a truncated series representation of the Bloch function with a tetrahedrally symmetric central cell correction. We use a dynamic dielectric constant, a feature commonly seen in tight-binding methods. Uniquely, we use a freely extensible basis of either all Slater- or all Gaussian-type functions. With a large basis able to capture the influence of higher energy eigenstates, this method is well positioned to consider the influence of external perturbations, such as electric field or applied strain, on the charge density.[1] JK Gamble, et al., Phys. Rev. B extbf{91}, 235318 (2015)[2] AL Saraiva, et al., Phys. Rev. B extbf{93}, 045303 (2016)
机译：多谷有效质量（MEM）理论将物理直觉与对计算资源的边际需求结合在一起，但是它们对波函数的变化不敏感。但是，最近的论文表明，完整的Bloch函数和适当的中央细胞供体电势校正对于复制波函数的定性和定量特征至关重要[1,2]。在本次演讲中，我们考虑了一种可变MEM方法，该方法可以准确预测孤立的磷供体的光谱和波函数。根据赌博等。 [1]，我们采用Bloch函数的截断级数表示和四面体对称中心单元校正。我们使用动态介电常数，这是紧密绑定方法中常见的功能。唯一地，我们使用所有Slater型或所有高斯型函数的自由扩展基础。该方法具有较大的基础，可以捕获较高能量的本征态，因此可以很好地考虑外部扰动（例如电场或施加的应变）对电荷密度的影响。[1] JK Gamble等，《物理学报》。 Rev. B extbf {91}，235318（2015）[2] AL Saraiva等，Phys。版本B extbf {93}，045303（2016）

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