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中文摘要：
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。
英文摘要：
In this article,structure and electronic properties of FeSe were studied from DFT calculations. For the exchange correction energy,we employ GGA in the form of PBE. The interactions between valence electrons and ionic core are represented by the ultrasoft pseudo potential. Distortion of FeSe4 tetrahedron changed with changing pressure.The five degenerate d states of Fe are split into triple degenerate t2g states and the doubly degenerate eg states,and t2g states are located above eg states. The t2g electron has the hole conductive mechanism while eg electron has electron conductive mechanism. The electronic structure near the Fermi energy derives from metallic Fe2＋ layers with direct Fe-Fe interactions,suggesting a new superconductivity mechanism.
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