PLANE-WAVE-BASIS PSEUDOPOTENTIAL STUDY OF THE GROUND-STATE PROPERTIES OF NI

Abstract

The ground-state properties of Ni are studied using the plane-wave-basis partial-core pseudopotential scheme and the local-spin-density approximation (LSDA). The calculated lattice constant, bulk modulus, and magnetic moment are in good agreement with the previous all-electron LSDA calculations and experiments. We find that the ground-state properties of Ni are described well even by the use of very soft d pseudopotentials and also that the partial-core correction scheme is essential for the correct estimation of the magnetic moment. The present results demonstrate well the reliability of the pseudopotential scheme in describing the magnetism of 3d transition metals.