Spin Density for Intermetallic Compounds

Abstract

We first performed a pure spin-polarized calculation on Nd2Fe14B using the self-consistent Full Potential Linearized Augmented Plane Wave (FPLAPW). The total charge density and the spin density calculated by taking the sum or the difference of spin-up and spin-down charge densities, respectively. In this paper, we present the spin and charge density contours for rare-earth transition metal compounds e.g. Nd2Fe14B in the (001) and (110) planes using spin-polarized only. The charge density map and the spin density map on the (001) and (110) plane of the tetragonal cell show the evidence for covalent bonding between Fe and B atoms.