ELASTIC PROPERTIES OF STRAINED FCC AND HCP IRON
Using the full-potential linear muffin-tin orbital method within the local spin-density approximation we analyse the influence of the nearest neighbour distance on fcc(111) or hcp(0001) iron layers. The LDA-LSDA error in describing ferromagnetic phases is determined to be at least 15 mRy/atom. As a consequence of this error, our calculations favour paramagnetic ground states. In this sense, the reported results have some model character. However, our analysis of the elastic energy cost under distortions should hold for transition metals in general. Allowing relaxations of the interplanar distance the fcc phase can become energetically favourable over the hcp phase at large lattice mismatches. The main reason for this behaviour is the enhanced stiffness of the hcp interplanar bonds due to the shortening of the axial c/a ratio.