Theoretical Study on Magnetism of Fe-Based Superconductor SmOFeAs
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摘要: 为了从理论上研究新型5d 过渡元素掺杂及压力诱导铁基超导体产生的超导电性,采用密度泛函理论 自旋广义梯度近似方法(SGGA+U)计算分析了SmOFeAs的结构及Ir在Fe位上掺杂对体系电子结构和磁性 质的影响.结果表明:铁基超导体SmOFeAs体系中Fe-3d 电子的库仑势约为4eV;物理外压和化学掺杂均可抑 制SmOFeAs的反铁磁自旋密度波,使体系的磁有序度降低,与实验结果一致;Ir掺杂的SmOFe1-xIrxAs体系 从反铁磁自旋密度波逐渐过渡为无磁性态,且超导态与反铁磁态共存并出现在磁性量子临界点附近.
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关键词:
- :SmOFeAs /
- SmOFe1-xIrxAs /
- 电子结构 /
- 磁性质
Abstract: To investigate the superconductivity induced by 5d element doping in and physical pressure on Fe-based superconductor, the crystal structure of SmFeAsO was calculated, and the effects of pressure and Ir doping at Fe site on the lattices, electronic and magnetic properties of SmFeAsO were analyzed using SGGA+U(the spin generalized gradient approximation plus Hubbard model) method. The results show that the coulomb interaction between Fe-3d electrons is about 4 eV. The decreased magnetism indicates that the antiferromagnetic spin density wave (SDW) of the Fe-based compound SmOFeAs will be suppressed by physical pressure and chemical doping, which is in agreement with experimental results. Electron doping with Ir cause the SmFe1-xIrxAsO system to change from an antiferromagnetic SDW state into a nonmagnetic one, with superconductivity coexisting with antiferromagnetism and occurring in the vicinity of a magnetic quantum critical point.-
Key words:
- SmOFeAs /
- SmOFe1-xIrxAs /
- electronic structure /
- magnetic properties
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