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采用基于第一性原理的密度泛函理论全势线性缀加平面波法,使用广义梯度近似处理交换相关势能,首先计算了β-FeSi2的电子结构及其各元素各亚层电子的能态密度,β-FeSi2的电子能态密度主要由Fe的d层电子和Si的p层电子的能态密度确定;其次通过计算不同掺杂系统的总能量确定了掺杂原子在β-FeSi2中的置换位置,在β-FeSi2中,Co置换FeⅡ位置的Fe原子,Al置换SiⅠ位置的Si原子,这种择位置换与现有的计算结果完全一致;最后计算了Fe1-xCoxSi2和Fe(Si1-xAlx)2的电子结构,对它们的电子结构特征进行了分析,并探讨了电子结构对其热电性能(塞贝克系数、电传输及热传输性能)的影响.
Based on the first-principles density functional theory (PLFGM) method, the electron energy of β-FeSi2 is calculated and the energy density of each sub-layer of each element is calculated by using the generalized gradient approximation to deal with the exchange potential energy. The electron energy density of β-FeSi2 is mainly determined by the energy density of the d-layer electrons of the Fe layer and the p-layer electrons of the Si layer. Secondly, by calculating the total energy of different doping systems, the substitution position of the doping atoms in β-FeSi2 In the β-FeSi2 phase, Co displaces the Fe atom in the Fe Ⅱ site and Al displaces the Si atom in the Si Ⅰ site. The substitution of this site is completely consistent with the existing calculation results. Finally, the Fe 1-x Cox Si 2 and Fe (Si 1-x Al x) 2 electronic structure of their electronic structure characteristics were analyzed and discussed the electronic structure of its thermoelectric properties (Seebeck coefficient, electrical transmission and heat transfer performance).