用第一性原理计算了 Fe16N2的电子结构和磁学性能.对Fe16N2的第一性原理研究表明:没有与N原子直接相邻的FeⅢ具有巨磁矩,大约为2.84μB.直接相邻N原子的FeⅠ和 FeⅡ原子只有正常磁矩.FeⅠ和FeⅡ原子的局域能带占有数分析中显示富有s和p电子的N原子主要影响Fe的4s和4p外壳电子,而3d能带占有数几乎保持不变.对于FeⅢ原子,3d电子数减少,4s和4p电子数增加,从而产生巨磁矩.当单胞体积增加时,4p电子数以快速的比率增加,4s电子数减少,而且3d电子数也减少,导致磁矩增加.
参考文献
| [1] | Jack K H .The Iron-nitrogen System.the Preparation and the Crystal Structures of Nitrogen-austenite(γ)and Nitrogen-martensite(α′)[J].Proceedings of the Royal Society A,1951,208:200. |
| [2] | Jack K H .The Occurrence and the Crystal Stucture of α″-iron Nitride.a New Type of Interstitial Alloy Formed during the Tempering of Nitrogen-martensite[J].Proceedings of the Royal Society A,1951,208:216. |
| [3] | Kim T K et al.New Magnetic Material Having Ultrahigh Magnetic Moment[J].Applied Physics Letters,1972,20:492. |
| [4] | Komuro M et al.Epitaxial Growth and Magnetic Properties of Fe16N2 Films with High Saturation Magnetic Flux Density[J].Journal of Applied Physics,1990,67:5127. |
| [5] | Sugita Y et al.Giant Magnetic Moment and Other Magnetic Properties of Epitaxially Grown Fe16N2 Single-crystal Films[J].Journal of Applied Physics,1991,70:5977. |
| [6] | Sugita Y et al.Magnetic and Mssbauer Studies of Single-crystal Fe16N2 and Fe-N Martensite Films Expitaxially Grown by Molecular Beam Epitaxy[J].Journal of Applied Physics,1994,76:6637. |
| [7] | Sugita Y.;Komuro M.;Igarashi M.;Imura R.;Kambe T.;Takahashi H. .MAGNETIC AND ELECTRICAL PROPERTIES OF SINGLE-PHASE, SINGLE-CRYSTAL FE16N2 FILMS EPITAXIALLLY GROWN BY MOLECULAR BEAM EPITAXY[J].Journal of Applied Physics,1996(8 Pt.2a):5576-5581. |
| [8] | Metzger R M et al.Magnetism of α″-Fe16N2[J].Journal of Applied Physics,1994,76:6626. |
| [9] | Weber T.;Saris FW.;Schaaf P.;Dewit L. .SEARCH FOR GIANT MAGNETIC MOMENTS IN ION-BEAM-SYNTHESIZED ALPHA''-FE16N2[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,1996(1/2):216-220. |
| [10] | Okamoto S et al.Crystal Distortion and the Magnetic Moment of Epitaxially Grown α″-Fe16N2[J].Journal of Magnetism and Magnetic Materials,2000,208:102. |
| [11] | Zhou JP.;Li D.;Gu YS.;Chang XR.;Zhao CS.;Li FS.;Qiao LJ.;Tian ZZ. Fang GD.;Song QS. .Ambiguities on structure analysis of Fe-N thin films[J].Journal of Magnetism and Magnetic Materials,2002(1):L1-L5. |
| [12] | Ishida S et al.Electronic Structures and Magnetic Properties of Fe16X2(X=B,C and N)[J].Journal of Physics:Condensed Matter,1992,4:765. |
| [13] | Sakuma A. .ELECTRONIC AND MAGNETIC STRUCTURE OF IRON NITRIDE, FE16N2[J].Journal of Applied Physics,1996(8 Pt.2a):5570-5575. |
| [14] | Umino K et al.Self-interaction Correction for Band Structure Calculation Based on Local Density Approximation of Iron Nitrides[J].Journal of Magnetism and Magnetic Materials,1996,153:323. |
| [15] | Lai W Y et al.The Giant Magnetic Moment and Electronic Correlation Effect in Ferromagnetic Nitride Fe16N2[J].Journal of Physics:Condensed Matter,1994,6:L259. |
| [16] | Nakajima H.;Shiiki K.;Ohashi Y. .EFFECT OF N ATOM AND LATTICE CONSTANT ON ELECTRONIC STRUCTURES AND MAGNETIC PROPERTIES OF FE16N2 CALCULATED BY BAND STRUCTURE CALCULATION BASED ON LOCAL-DENSITY APPROXIMATION[J].Journal of Magnetism and Magnetic Materials,1997(3):259-263. |
| [17] | Segall MD.;Lindan PJD.;Probert MJ.;Pickard CJ.;Hasnip PJ.;Clark SJ. Payne MC. .First-principles simulation: ideas, illustrations and the CASTEP code[J].Journal of Physics. Condensed Matter,2002(11):2717-2744. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%