Donor electron wave functions for phosphorus in silicon : Beyond effective-mass theory
Donor electron wave functions for phosphorus in silicon : Beyond effective-mass theory
复制标题
硅中磷的供体电子波函数：超越有效质量理论
DOI：
10.1103/physrevb.72.085202
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发表时间：
2005
影响因子：
3.7
通讯作者：
L. Hollenberg
中科院分区：
文献类型：
--
作者：
C. Wellard;L. Hollenberg
本文在纯晶体Bloch函数的基础上，通过数值对角化施主哈密顿量，计算了硅中磷施主的电子波函数。的哈密顿量计算在离散点周围的导带极小值的倒易晶格空间中本地化。这种技术超越了有效质量理论中固有的近似，并且可以被修改以包括改变的施主杂质电势、外部施加的静电电势以及晶格应变的影响。施主杂质势的修改允许实验上已知的低位能谱以良好的一致性再现，以及施主波函数的计算，其然后可以用于计算对量子计算应用重要的参数。
We calculate the electronic wave-function for a phosphorus donor in silicon by numerical diagonalisation of the donor Hamiltonian in the basis of the pure crystal Bloch functions. The Hamiltonian is calculated at discrete points localised around the conduction band minima in the reciprocal lattice space. Such a technique goes beyond the approximations inherent in the effective-mass theory, and can be modified to include the effects of altered donor impurity potentials, externally applied electro-static potentials, as well as the effects of lattice strain. Modification of the donor impurity potential allows the experimentally known low-lying energy spectrum to be reproduced with good agreement, as well as the calculation of the donor wavefunction, which can then be used to calculate parameters important to quantum computing applications.