|Budget Amount *help
¥2,500,000 (Direct Cost: ¥2,500,000)
Fiscal Year 1999: ¥800,000 (Direct Cost: ¥800,000)
Fiscal Year 1998: ¥1,700,000 (Direct Cost: ¥1,700,000)
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
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