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中国物理学会期刊

铁基化合物 SrFeAsF以及 Co掺杂超导体SrFe0.875Co0.125AsF的电子结构和磁性

CSTR: 32037.14.aps.59.4245

Electronic structure and magnetism of SrFeAsF and Co-doped superconductor SrFe0.875Co0.125AsF

CSTR: 32037.14.aps.59.4245
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  • 采用基于密度泛函理论的全势线性缀加平面波方法,计算了 SrFeAsF 和 Co 掺杂超导体 SrFe0875 Co0.125AsF 的电子能带结构和磁性.结果表明,SrFeAsF 的基态构型为条状反铁磁结构,而 SrFe0.875Co0.125AsF 的条状反铁磁构型与棋盘形能量相差非常小,体系处于两种构型转变的临界值附近.由电子能带结构计算表明,Co掺杂引起FeAs杂化能带增宽,增强了d电子的平面巡游性,同时掺杂后

     

    Using the full-potential linearized augmented plane wave method, we studied the electronic structure and magnetic properties of SrFeAsF and Co-doped superconductor SrFe0.875Co0.125AsF. It is found that SrFeAsF exhibits a stripe antiferromagnetic ground state, and in SrFe0.875Co0.125AsF the checkboard antiferromagnetic state become a competitive candidate. The Co-doping drastically suppresses the antiferromagnetic order, increases the density of states near the Femi level and enhances the itineranly of 3d electrons. These results show that the superconductivity is induced by the magnetic fluctuations in SrFe0.875Co0.125AsF.

     

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