Plane wave methodology for single quantum dot electronic structure calculations
Plane wave methodology for single quantum dot electronic structure calculations
复制标题
单量子点电子结构计算的平面波方法
DOI：
10.1063/1.2936318
复制
发表时间：
2008
影响因子：
3.2
通讯作者：
S. Tomić
中科院分区：
文献类型：
--
作者：
Nenad Vukmirovć;S. Tomić
介绍了在多波段包络函数理论框架下计算单量子点电子结构的平面波方法的发展。所开发的方法使人们能够使用一个小的嵌入盒，足以消除电子耦合，而不会引入由周期性边界条件引起的周期性复制量子点阵列的人工相互作用。导出了在嵌入盒上消除相邻点应变场的应变张量分量的傅里叶变换的适当公式。给出了在不引入与周围点的人工静电相互作用的情况下求逆空间库仑积分的表达式。它还展示了如何利用对称性来进一步减少对称形状量子点的计算工作量。数值结果说明了该方法在正弦值计算中的应用。
The development of the plane wave methodology for the calculation of the electronic structure of single quantum dots within the framework of multiband envelope function theory was presented. The methodology developed enables one to use a small embedding box, sufficient to eliminate electronic coupling, without introducing the artificial interaction with periodically replicated array of quantum dots caused by periodic boundary conditions. The appropriate formulas for Fourier transforms of strain tensor components on the embedding box that eliminate the strain field of the neighboring dots were derived. The expressions that enable the evaluation of Coulomb integrals in inverse space without the introduction of artificial electrostatic interactions with surrounding dots were presented. It was also shown how symmetry can be exploited to further reduce the computational effort in the case of quantum dots of symmetric shape. Numerical results illustrating the application of the methods to the calculation of sin...