.fe / Cu (100) Dft Calculations Of Magnetic Structure Of Ultrathin Films

Magnetization of ultrathin films has attracted much attention for the rapid development of the manufacture technique. Recently the magnetism of 1~10 AL Fe/Cu(100) system has been studied extensively in theory and experiment, however, there are much controversy concerning the growth mode and quality of the films and many problems still need further work. In the paper, we have studied the geometric structures and the collinear or non-collinear magnetic structures for the 1~7 AL Fe/Cu(100) system using the first-principles calculation (VASP package) based on the density-functional theory.We performed the structure optimization and calculated the total energy of the non-collinear magnetic structure for the 1~7 AL Fe/Cu(100) system. The results indicate that: The Fe/Cu(100) system has not clear orientation of magnetization for 1~2AL; and inclines to magnetization in plane for 3AL; and tends to vertical magnetization for 4AL, however, the trend is not clear. The vertical magnetization appears clearly till to 5AL Fe/Cu(100) system. And for 6AL Fe/Cu(100) system, the difference of the energies between the vertical magnetization and the non-collinear magnetic structure in plane is very small, and the dominance of vertical magnetization is reduced; For 7AL Fe/Cu(100) system, the energy of the non-collinear magnetic structure in plane is the lowest.The results enrich the knowledge concerning the magnetic structure of the ultrathin films at DFT level.