RELATIVISTIC EFFECTS ON THE STRUCTURAL AND MAGNETIC-PROPERTIES OF IRON

Using the full-potential linearised-augmented-plane-wave method, we have calculated the electronic structure and total energy of fcc and bcc iron as a function of lattice constant. In contrast to previous calculations, we treat the magnetic core states fully relativistically by solving the spin-polarised Dirac equation. The relativistic local exchange potential as well as the usual exchange-correlation potential is used. We find that even though these improvements have pronounced effects on the core electrons (e.g., core state energy eigenvalues) they hardly change the structural and magnetic properties of iron. We therefore find, in agreement with previous calculations that the local spin density approximation predicts a wrong ground state crystal structure for iron.