从头计算了高压下超导体FeSe体相的性质, 参数设定和性质计算都基于密度泛函理论,交换相关能采用GGA,泛函形式为PBE,原子间相互作用的描述采用超软赝势.计算发现压力使FeSe4四面体发生畸变,Fe的3d轨道劈裂为t2g轨道和eg轨道,并且Fe的d轨道劈裂能在一定压力范围随压力增加而变大,其中t2g电子具有空穴的导电特征,eg电子为电子导电特征;在费米面附近Fe的3d电子的态密度与总能态密度几乎相等,说明物质的超导电性源于同一层之间的Fe2+的相互作用.
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