摘要:本文采用第一性原理计算方法系统研究了Fe-Si合金的几何结构和电子结构。计算结果表明,优化后得到的晶格参数与实验值基本一致,铁硅合金的密度随着铁含量的增加而增加。计算获得了Fe-Si合金的能带结构,结果显示四方FeSi2、六方Fe5Si3、三方Fe2Si、立方Fe11Si5、立方Fe3Si呈现金属性,而FeSi和正交FeSi2是半导体。最后,通过状态密度图分析了四方FeSi2和正交FeSi2的电子结构。
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