论文标题
从头算的扰动方法有效质量计算
Perturbation approach to ab initio effective mass calculations
论文作者
论文摘要
全电子密度函数理论（DFT）软件包WIEN2K实施了退化的扰动$ K \ CDOT P $方法，用于有效质量计算。该准确性在主要IVA，IIIA-VA和IIB-VIA半导体材料上进行了测试。然后，将缺陷的石墨烯和CUI中的有效质量作为说明性应用。对于具有重要CU-D特征的状态，必须将具有较高主量子数（更多径向节点）的其他局部轨道添加到基集中，以使扰动理论的结果收敛。在将方法应用于非本地电位（例如Hartree-Fock/DFT混合功能和DFT+U）的背景下，讨论了与速度和动量矩阵元素之间差异有关的警告。
A degenerate perturbation $k\cdot p$ approach for effective mass calculations is implemented in the all-electron density functional theory (DFT) package WIEN2k. The accuracy is tested on major group IVA, IIIA-VA, and IIB-VIA semiconductor materials. Then, the effective mass in graphene and CuI with defects is presented as illustrative applications. For states with significant Cu-d character additional local orbitals with higher principal quantum numbers (more radial nodes) have to be added to the basis set in order to converge the results of the perturbation theory. Caveats related to a difference between velocity and momentum matrix elements are discussed in the context of application of the method to non-local potentials, such as Hartree-Fock/DFT hybrid functionals and DFT+U.
