摘要
为了研究Sr(Fe_(1-x)Pt_(x))_(2)AS_(2)(x=0,0.125)的电子结构和磁学性质,借助第一性原理研究了0K时不同磁序中的体系能量和海森堡模型,计算表明共线反铁磁序是母体化合物的基态.对Fe磁矩和耦合常数的变化分析表明,Pt掺杂可以抑制SrFe_(2)AS_(2)中反铁磁序.Pt掺杂使布里渊区中心处(x=0)的空穴费米面嵌套演变成为电子费米面(x=0.125)的拓扑结构.态密度分析表明,Fe3d电子的巡游性增强.在x=0.125的超导化合物中,耦合常数分析表明共线反铁磁序仍然存在。
The electronic structure and magnetic properties of Sr(Fe_(1-x)Pt_(x))_(2)AS_(2)(x=0,0.125)are studied by the first principle.At O K,the energy of different magnetic orders and Heisenberg model calculations show that the collinear antiferromagnetic order is the ground state of the parent compound.The analysis of the change of the magnetic moment of Fe and the coupling constants shows that Pt doping can suppress the AFM order in SrFe_(2)AS_(2).Pt doping makes the nesting of hole Fermi surface in the center of Brillouin zone(x=O)become the topological structure of electronic Fermi surface(x=0.125).The analysis of the density of states shows that the itinerancy of Fe 3d electrons is enhanced.In the superconducting compound of x=0.125,the analysis of the coupling constants shows that the collinear antiferromagnetic order still exists.
作者
李力
王红丽
王伟芳
樊丽丽
王金环
陈立宇
郝璞玉
贾东芳
LI Li;WANG Hongli;WANG Weifang;FAN Lili;WANG Jinhuan;CHEN Liyu;HAO Puyu;JIA Dongfang(School of Mathematics and Computational Sciences,Tangshan Normal University,Tangshan 063000,Hebei,China)
出处
《汕头大学学报（自然科学版）》
2023年第4期64-69,80,共7页
Journal of Shantou University：Natural Science Edition
基金
河北省高等学校科学技术研究项目(ZC2023016)
唐山师范学院博士基金项目(2023B22)。
关键词
第一性原理
铁基超导体
反铁磁序
海森堡模型
first principle calculations
iron-based superconductor
antiferromagnetic superexchange
