【摘要】 为了研究Sr(Fe_1-xPt_x)₂As₂（x=0,0.125）的电子结构和磁学性质，借助第一性原理研究了0 K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SrFe₂As₂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，Fe 3d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.更多还原

【Abstract】 The electronic structure and magnetic properties of Sr(Fe_1-xPt_x)₂As₂ （x=0, 0.125） are studied by the first principle. At 0 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 SrFe₂As₂. Pt doping makes the nesting of hole Fermi surface in the center of Brillouin zone （x=0） 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.更多还原