ABINITIO STUDY OF IRON MAGNETISM ALONG BAIN'S PATH Applications to overlayers

摘要

A detailed theoretical study of magnetic behavior of iron along the bcc-fcc (Bain's) transformation paths at various atomic volumes is presented. The total energies and magnetic moments are calculated by spin-polarized full-potential LAPW method and are displayed in contour plots as functions of tetragonal distortion c/a and volume; borderlines between various magnetic phases are shown. Stability of tetragonal magnetic phases of γ-Fe is discussed. The calculated phase boundaries are used to predict the lattice parameters and magnetic states of iron overlayers on various (001) substrates. Detailed comparison of the LDA and GGA results is performed.