Effect of Interstitial Atom Nitrogen on Properties of RE_2Fe_(17) Compounds  

作　　者：董建敏 李华 潘凤春 孙美坤 陈丽 梅良模 

机构地区：[1]School of Physics and Microelectronics,Shandong University, Jinan 250100, China

出　　处：《Journal of Rare Earths》2004年第3期399-402,共4页稀土学报（英文版）

基　　金：ProjectsupportedbyNational 863ProgramonChina ( 2 0 0 2AA3 2 40 5 0 ) ;NationalEmphasesScienceFoundationofChina( 10 2 3 40 10 )andNaturalScienceFoundationofShandongProvince (Y2 0 0 2D9)

摘　　要：The electronic structure and atomic magnetic moments of clusters NdFe_6, NdFe_6N_3 and Fe_8 with a dumbbell atom-pair in rare earth-transition element compounds Nd_2Fe_(17)N_ x ( x =0, 3) were studied by spin-polarized MS-Xα method. The results are as follows: There are three negative exchange couplings between Fe(c) and Fe(f) atoms in Nd_2Fe_(17), which occur at their odd parity orbitals. Compared to the results of α-Fe calculated by the MS-Xα method, the low Curie temperature of compounds RE_2Fe_(17) can be explained satisfactorily. (2) There is only one weaker negative exchange coupling orbital leaving in between Fe(c) and Fe(f) sites in Nd_2Fe_(17)N_3. These results may be helpful for understanding the effect of interstitial atom M (M=N, H or C) in Fe_2Fe_(17)M_ x on Curie temperature. The other key factors affecting the Fe-Fe exchange coupling in Fe_2Fe_(17) compounds were also discussed.The electronic structure and atomic magnetic moments of clusters NdFe_6, NdFe_6N_3 and Fe_8 with a dumbbell atom-pair in rare earth-transition element compounds Nd_2Fe_(17)N_ x ( x =0, 3) were studied by spin-polarized MS-Xα method. The results are as follows: There are three negative exchange couplings between Fe(c) and Fe(f) atoms in Nd_2Fe_(17), which occur at their odd parity orbitals. Compared to the results of α-Fe calculated by the MS-Xα method, the low Curie temperature of compounds RE_2Fe_(17) can be explained satisfactorily. (2) There is only one weaker negative exchange coupling orbital leaving in between Fe(c) and Fe(f) sites in Nd_2Fe_(17)N_3. These results may be helpful for understanding the effect of interstitial atom M (M=N, H or C) in Fe_2Fe_(17)M_ x on Curie temperature. The other key factors affecting the Fe-Fe exchange coupling in Fe_2Fe_(17) compounds were also discussed.

关 键 词：electronic structure Xα method atomic magnetic moment exchange coupling rare earths 

分 类 号：O614[理学—无机化学]