The Electronic Structure of 3d Transition Metals

Abstract

AbstractIn the present paper each point of the lattice is assumed to be surrounded by a neutral sphere of the radius R < rs for pure ferromagnetic metals and R > rs for non‐ferromagnetic 3d‐metals while in the Stern method the neutral sphere is the Wigner‐Seitz sphere of radius rs. The atom in the sphere is taken as characterized by the starting electronic configuration depending on the type of the crystal structure: 3dC−24s2 for f.c.c. (Ni and Sc), 3dC−14s1 for h.c.p. (Co and Ti), 3dC for b.c.c. (Fe, Cr, V. α‐Mn), C being the number of electrons out of the argon shell of the neutral atom in the ground state. Only one of all the lattice points is surrounded by the so‐called central sphere; the atom in it interacts with its nearest neighbours when R < rs as also with next‐nearest neighbours, when R > rs. Owing to this interaction the starting electronic configuration mentioned is transformed into an electronic configuration actually realized in metals. The electronic structure calculated on this basis is in agreement with that calculated by some other methods.