Plane-wave-basis pseudopotential study of the ferromagnetism in 3d transition metals

Abstract

The structural and magnetic properties of Fe and Ni are studied using the plane-wave-basis partial-core pseudopotential scheme and the local-spin-density approximation (LSDA). For both bulk ferromagnetic systems, the calculated lattice constant, bulk modulus, and magnetic moment are compared well with the previous all-electron LSDA theories and experiments. The present results demonstrate well the reliability of the partial-core pseudopotential scheme in describing the magnetic properties of 3d transition metals.