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Theoretical Study of the Magneto-Optical Effect in Transition Metal Alloys and Multilayers

过渡金属合金和多层膜磁光效应的理论研究

基本信息

批准号：
10640333
负责人：
ASANO Setsuro
金额：
$ 1.6万
依托单位：
The University of Tokyo
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
1998
资助国家：
日本
起止时间：
1998 至 1999
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-10640333/
关键词：
magneto-optical effect magnet crystal line anisotropy metallic multilayer transition metal alloy crystal field electronic structure band calculation spin-orbit interaction カースペクトル Band calculation Hand magnetism R_2Fe_<14>B Crystal

项目摘要

1) The magnetic properties of rare-earth and 3d transition metal compounds are enhanced by the addition of N, C, or B. We have calculated the electronic charge density maps and the spin-density maps of Y2Fel4B and Gd2Fe14X(X = -, B, C, N) by the FLAPW method and compared them with the calculated results of GdFe12, GdFe12N, Gd2Fe17, and Gd2Fel7N3 which had been calculated in the earlier project of GRANT-IN-AID for scientific research (1997). The bonding between iron and N, C or B is rather different between these types of compounds and the strong uniaxial magnetic anisotropy energy is produced only in the 2-17 or the 1-12 type compounds due to the addition of N or C, but it is not in the 2- 14 type compounds. It was also found that the addition of N is most effective to enhance the magnetism of the 2-17 or the 1-12 type compounds.2) We have also calculated the MAE (magnetic anisotropy energy) due to the spin-orbit coupling of 3d transition metal for YCo5, Y2Co7, YCo3, and Y2Co17 by the … More LMTO-ASA method including spin-orbit coupling term to clarify the magnitude of the MAE due to the spin-orbit coupling of 3d transition metal itself.3) We have calculated the magneto-optical Kerr effects of many materials such as bcc-Fe, fcc-Co, hcp-Co, fcc-Ni, L1_0-type ordered alloys TM-X (TM=Mn, Fe, Co, X=Pt, Au), and Fe (nML)/Au(nML) multilayer. Analyzing the electronic structure and transition matrix elements, we have found that some specific transition channels such as X(5d) -> TM (3d) make very important roles on the shape of Kerr spectra and that those transition channels are pro duce d by the orbital hybridization between TM and X.4) We have also performed the first-principles calculations to predict theoretically new half-metallic compounds to realize the half-metallic/nonmagnetic multilayers. We have also calculated the electronic structure of the ferromagnetic CrOィイD22ィエD2 by the FLAPW method and found that CrOィイD22ィエD2 is a typical example of perfect half-metallic compounds. Less

1)稀土和三维过渡金属化合物的磁性能通过N、C或B的加入得到增强。我们用FLAPW方法计算了Y2Fel4B和Gd2Fe14X的电子电荷密度图和自旋密度图（X = -， B， C， N），并将其与早期GRANT-IN-AID科研项目（1997）计算的GdFe12、GdFe12N、Gd2Fe17和Gd2Fel7N3的计算结果进行了比较。铁与N、C或B的成键在这两种类型的化合物中有很大的不同，只有在2-17或1-12型化合物中由于N或C的加入而产生了强的单轴磁各向异性能，而在2- 14型化合物中则没有。同时发现N的加入对2-17型和1-12型化合物的磁性增强效果最好。2)我们还用…More LMTO-ASA方法计算了YCo5、Y2Co7、YCo3和Y2Co17的三维过渡金属自旋轨道耦合引起的磁各向异性能（MAE），其中包括自旋轨道耦合项，以阐明三维过渡金属本身自旋轨道耦合引起的MAE的大小。3)计算了bcc-Fe、fcc-Co、hcp-Co、fcc-Ni、l1_0型有序合金TM-X （TM=Mn, Fe, Co， X=Pt, Au）、Fe (nML)/Au（nML）多层等材料的磁光Kerr效应。通过对电子结构和跃迁矩阵元素的分析，我们发现一些特定的跃迁通道，如X(5d) -> TM (3d)，对Kerr光谱的形状起着非常重要的作用，这些跃迁通道是由TM和X之间的轨道杂化产生的。我们还进行了第一性原理计算，理论上预测了新的半金属化合物，实现了半金属/非磁性多层材料。我们还用FLAPW方法计算了铁磁性CrO γ γ γ γ的电子结构，发现CrO γ γ γ γ γ是一种典型的完美半金属化合物。少