论文标题
Bardeen的隧道理论适用于硅内膜内和孔内跳的积分
Bardeen's tunneling theory applied to intraorbital and interorbital hopping integrals between dopants in silicon
论文作者
论文摘要
我们利用Bardeen的隧道理论来计算硅在硅供体之间使用已知的轨道波函数之间的磷内和内积积分。虽然可以直接解决两个折扣问题,但各对轨道的跳跃知识对于构建用于链条和捐赠者阵列的多轨哈伯德模型至关重要。为了确保适用于远程电势,我们在不假定非重叠势的情况下重新降低了Bardeen的矩阵元素公式。此外,我们发现对原始表达式的校正,使我们可以在短距离内使用它。我们还表明,基于这些隧道耦合,可以准确计算最低的供体样品本特征状态,并且我们表征了所获得的状态。结果与标准Hückel紧密结合方法获得的定量一致性令人满意。该计算仅依赖于屏障区域中的波函数,并且不明确涉及具有实际优势的供体或晶格电位。我们发现,忽略标准方法中的中央校正潜力可能会导致定性不正确的结果,而其显式包容性会引起严重的数值问题,因为它包含在很小的体积中。相比之下,使用此校正在提出的方法中获得的波函数不会引起此类问题。名义上,该方法的计算成本是计算沿平面分离供体的双重积分。对于在山谷干扰导致振荡行为的方向上的供体分离,需要在积分平面的位置上进行额外的平均。尽管如此,与标准的方法相比,提出的方法提供了竞争性的计算成本。这项工作可以被视为一种有前途的方法的基准,用于计算晶格模型中的跳跃积分。
We utilize Bardeen's tunneling theory to calculate intra- and interorbital hopping integrals between phosphorus donors in silicon using known orbital wave functions. While the two-donor problem can be solved directly, the knowledge of hoppings for various pairs of orbitals is essential for constructing multi-orbital Hubbard models for chains and arrays of donors. To assure applicability to long-range potentials, we rederive Bardeen's formula for the matrix element without assuming non-overlapping potentials. Moreover, we find a correction to the original expression allowing us to use it at short distances. We also show that accurate calculation of the lowest donor-pair eigenstates is possible based on these tunnel couplings, and we characterize the obtained states. The results are in satisfactory quantitative agreement with those obtained with the standard Hückel tight-binding method. The calculation relies solely on the wave functions in the barrier region and does not explicitly involve donor or lattice potentials, which has practical advantages. We find that neglecting the central correction potential in the standard method may lead to qualitatively incorrect results, while its explicit inclusion raises severe numerical problems, as it is contained in a tiny volume. In contrast, using wave functions obtained with this correction in the proposed method does not raise such issues. Nominally, the computational cost of the method is to calculate a double integral along the plane that separates donors. For donor separation in directions where valley interference leads to oscillatory behavior, additional averaging over the position of the integration plane is needed. Despite this, the presented approach offers a competitive computational cost as compared to the standard one. This work may be regarded as a benchmark of a promising method for calculating hopping integrals in lattice models.