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中文摘要：
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SrFe0.875Co0.125AsF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,同时掺杂后费米能级处在范霍夫奇异峰上,有利于破坏条状反铁磁序和形成超导电性.这些结果说明Co掺杂超导体SrFe0.875Co0.125AsF表现出由反铁磁涨落引起的超导电性.
英文摘要：
Using the full-potential linearized augmented plane wave method,we studied the electronic structure and magnetic properties of SrFeAsF and Co-doped superconductor SrFe0.875 Co0.125 AsF. It is found that SrFeAsF exhibits a stripe antiferromagnetic ground state,and in SrFe0.875 Co0.125 AsF 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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