FeVO_4电子结构的第一性原理研究

采用基于密度泛函理论的第一性原理方法研究了三斜结构FeVO_4的结构,基态的能带结构、总态密度和分波态密度.将FeVO_4非共线的螺旋磁结构简化为六种不同的反铁磁结构,通过比较不同自旋构型的总能确定了基态磁结构.能带计算和总态密度结果均显示FeVO_4是能隙为2.19 e V的半导体,与实验结果相符.考虑Fe原子的在位库仑能,FeVO_4的能带结构和态密度都发生变化,说明FeVO_4晶体是一个典型的强关联电子体系.

First-principles investigation on the electronic structure of FeVO4

The structural and electronic properties in the ground state including electronic band structure, magnetic structure, total and partial density of states of triclinic FeVO4 are investigated by performing first-principles calculations based on density functional theory (DFT). The noncollinear helical structure is simplified into six possible collinear antiferromagnetic configurations, and thereby the magnetic ground-state structure is determined by comparing total energies among the different spin configurations. With this simplification, the calculated band structure and total density of states of the most stable magnetic structure show that FeVO4 is a semiconductor with a band gap of 2.19 eV, in consistent with the experimental result. Taking into consideration the on-site Coulomb repulsion of Fe atom, the band structure and density of states change with the Coulomb repulsion strength at Fe site, suggesting that FeVO4 is a strongly correlated electronic system mainly due to the Fe site with stable magnetic configuration.