Electronic structures and magnetic properties of LaCo_5, LaNi_5, and LaCo_3Ni_2

摘要

Local spin magnetic moments of Co, Ni, and La atoms and their dependences on the crystal volume in the compounds LaCo_5, LaNi_5, and LaCo_3Ni_2 are calculated by two methods of the self-consistent linear muffin-tin orbital (LMTO) within the atomic sphere approximation and the full potential LMTO. The generalized gradient approximation is taken into account for the calculation of the crystal volume in the nonmagnetic state. Calculated results by these methods are compared to each other. It is found that there is no significant difference between the calculation results for the compounds LaCo_5, LaNi_5, and LaCo_3Ni_2 in this work and those for the compounds YCo_5, YNi_5, and YCo_3Ni_2 reported previously by other authors.