Magnetostriction and magnetism of rare earth intermetallic compounds: First principle study

Magnetism and magnetostriction of rare earth intermetallic compounds, GdCo2, GdFe2, NdCo2, SmCo2, and ErCo2, have been studied by using the first principles full-potential linearized augmented plane-wave method with the generalized gradient approximation. The calculated magnetostriction coefficients agree well with experiment. The itinerant electrons of transition metal elements are found to play a significant role in magnetoelastic coupling. The strong anisotropy of magnetostriction in GdCo2 is explained. Contributions due to spatial anisotropic charge distribution of the incomplete 4f shells are calculated and discussed. (C) 2001 American Institute of Physics.