Ab initiocalculation of the energy bands of (001) iron thin films

Abstract

Constructing a warped-muffin-tin potential from a superposition of $3d^{7}4s^1$ atomic charge densities and the Slater exchange approximation, we have calculated the energy bands of a 13-year (001) paramagnetic iron thin film using the supplemented orthogonalized-plane-wave method. The bands are compared with a previous parametrized linear combination of atomic orbitals calculation. Hybridized and unhybridized surface states are discussed and plots of wave functions of each kind are displayed. The planar average of the calculated charge is displayed and the possibility of a large $d$-electron contribution to the surface Friedel oscillation is discussed.