Electronic structures of FeSi and Fe_1.02Si_0.98 under pressure (achieved through volume compression) have been investigated by using DFT+DMFT and KKR-CPA methods, respectively. The widening of band gap with increasing pressure suggests that the experimentally observed insulator-to-metal transition temperature should shift towards the higher temperature for FeSi. KKR-CPA calculations have shown the presence of impurity states in the gapped region which predicts the half-metallic nature. The closure of the gap (in one spin channel) with pressure increment appears to be responsible for the experimentally observed semiconductor-to-metal transition in Fe excess samples at a temperature below 50 K. Magnetic moments at Fe excess sites are found to be decreasing with increasing pressure from per Fe atom () to per Fe atom (). Moreover, for FeSi the calculated local spin susceptibility has shown decreasing behavior with pressure rise similar to experimental result.

分别通过DFT + DMFT和KKR-CPA方法研究了FeSi和Fe _1.02 Si _0.98在压力下的电子结构（通过体积压缩实现）。带隙随着压力的增加而变宽，这表明实验观察到的绝缘体到金属的转变温度应该向FeSi的更高温度转变。KKR-CPA计算表明，在间隙区域中存在杂质状态，这预测了半金属的性质。间隙的闭合（在一个自旋通道中）随着压力的增加似乎是造成实验观察到的在温度低于50 K的Fe过量样品中半导体向金属过渡的原因。发现Fe过量部位的磁矩正在减小随着来自每个Fe原子（）至每个Fe原子（）。此外，对于FeSi，计算出的局部自旋磁化率表现出随压力升高而降低的行为，与实验结果相似。