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）通过添加N，C或B的添加来增强稀土和3D过渡金属化合物的磁性特性GD2FEL7N3在较早的《科学研究授予授予》（1997年）中计算出来。这些类型的化合物之间的铁和n，c或b之间的键相大，并且由于添加N或C，仅在2-17或1-12型化合物中产生强的单轴磁各向异性能量，但它不在2-14型化合物中。还发现，N的添加最有效地增强了2-17或1-12型化合物的磁性。2）我们还计算了MAE（由于YCO5，Y2CO7，Y2CO3，Y2CO17的3D过渡金属的自旋轨道耦合，Y2CO17，Y2CO17均与More lmto-asa of lmto-asa of-asa of lmto-asa of-asa of-asa of lmto-asa con一起，我们还计算了MAE（磁各向异性能量）。 MAE由于3D过渡金属本身的自旋轨道耦合。3）我们已经计算了许多材料的磁光kerr效应，例如BCC-FE，FCC-CO，HCP-CO，HCP-CO，FCC-NI，L1_0型合金订购了TM-X（TM-X）TM-X（TM = Mn，Fe，Fe，co，co，x = pt，au（au（au），多层。分析电子结构和过渡矩阵元件，我们发现某些特定的过渡通道，例如X（5D） - > tm（3D）在Kerr光谱的形状上发挥了非常重要的作用，并且这些过渡通道是由TM和X.4之间的轨道杂交产生的，我们还可以在第一个原则上实现新的一半，以预测新的一半，以实现新的一半来实现。半金属/非磁性多层。我们还通过FLAPW方法计算了铁磁CROII D2的电子结构，发现CROI D22是完美半金属化合物的典型示例。较少的