Klymenko M V, Remacle F
J Phys Condens Matter. 2014 Feb 12;26(6):065302. doi: 10.1088/0953-8984/26/6/065302.
Using the Burt-Foreman envelope function theory and effective mass approximation, we develop a theoretical model for an arbitrary number of interacting donor atoms embedded in silicon which reproduces the electronic energy spectrum with high computational efficiency, taking into account the effective mass anisotropy and the valley-orbit coupling. We show that the variation of the relative magnitudes of the electronic coupling between the donor atoms with respect to the valley-orbit coupling as a function of the internuclear distance leads to different kinds of spatial interference patterns of the wavefunction. We also report on the impact of the orientation of the diatomic phosphorus donor molecular ion in the crystal lattice on the ionization energy and on the energy separation between the ground state and the lowest excited state.
利用伯特 - 福尔曼包络函数理论和有效质量近似，我们为嵌入硅中的任意数量相互作用的施主原子建立了一个理论模型，该模型考虑了有效质量各向异性和谷 - 轨道耦合，以高计算效率再现电子能谱。我们表明，施主原子之间电子耦合的相对大小相对于谷 - 轨道耦合随核间距的变化会导致波函数出现不同类型的空间干涉图案。我们还报告了双原子磷施主分子离子在晶格中的取向对电离能以及基态与最低激发态之间能量间隔的影响。
