Electronic Structure and Magnetism of AFe₂ Compounds with C14 and C15 Laves Structures

Abstract

Abstract The d‐band densities of states are calculated by the recursion method for the paramagnetic AFe compounds with C14 and C15 structures, where A is occupied by 3d (Se, Ti, V), 4d (Y, Zr, Nb) or 5d (Lu, Hf, Ta) series' elements. The densities of states of the ferromagnetic and antiferromagnetic (Zr 1− x Nb x )Fe 2 compounds with C15 and C14 structures are calculated. The pseudobinary systems are treated within a virtual crystal approximation. The trends of the crystal structures are related to the d electron number around the A site. Magnetic moment and spontaneous volume magnetostriction are calculated on the basis of the Stoner theory.