关键词: 磁性, 钙钛矿, 过渡金属, 第一性原理

Abstract: We calculated the enthalpies of γ′-Fe₄N doped by different transition metals M (M=Mn,Co,Ni) by using first principles density functional theory. The results show that the energy of MnFe₃N/Fe₂,CoFe₃N/Fe₂ and NiFe₃N/Fe₁ are the most stable structures, and all of them are ferromagnetic materials. The energy of the system decreases with the decrease of the atomic numbers of the doped transition metal elements, and the structures of the material are more stable. With the increase of pressure, the substitution of doped elements for facecentered non equivalent Fe positions can effectively reduce the effect of pressure on the magnetic properties of the material, the material maintains strong ferromagnetism in a larger pressure range, and the decay rate is relatively low.

Key words: first principle, perovskite, transition metal, magnetic property