过渡金属掺杂对γ′-Fe_4N的热稳定性和磁性的影响  

Effect of Doped Transition Metal on Thermal Stability and Magnetic Properties of γ′-Fe_4N

作　　者：闫岩[1] 王丽丽[1] 陈蕊[1] 杨强[1] 支文[1] 韩玉[2] YAN Yan WANG Lili CHEN Rui YANG Qiang ZHI Wen HAN Yu(College of Science, Changchun University, Changchun 130022, China College of Science, Northeast Electrical Power University, J ilin 132012, J ilin Province, China)

机构地区：[1]长春大学理学院,长春130022 [2]东北电力大学理学院,吉林吉林132012

出　　处：《吉林大学学报（理学版）》2017年第1期128-132,共5页Journal of Jilin University:Science Edition

基　　金：国家自然科学基金(批准号:51302019);教育部新世纪优秀人才支持计划项目(批准号:NCET-13-0697);吉林省科技厅科学技术研究项目(批准号:20130522146JH;20130413047GH);吉林省产业技术研究与开发项目(批准号:2014Y135;2015Y071);吉林省教育厅"十二五"科学技术研究项目(批准号:2014273;2014299)

摘　　要：利用第一性原理密度泛函理论,对不同过渡金属M(M=Mn,Co,Ni)掺杂γ′-Fe4N的结构进行焓值计算.结果表明:以MnFe3N/Fe2,CoFe3N/Fe2和NiFe3N/Fe1为掺杂结构的能量最稳定,且均呈铁磁性;掺杂过渡金属元素的原子序数越小,体系的能量越低,材料的结构越稳定;随着压强的增加,掺杂元素替代面心不等价Fe位可有效减小压强对材料磁性的影响,使材料在更大压强区间内保持强铁磁性,衰减速率相对较低.We calculated the enthalpies of γ′-Fe4 N 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/Fel 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.

关 键 词：钙钛矿 过渡金属 磁性 第一性原理 

分 类 号：O469[理学—凝聚态物理]