Energy bands of a (111) iron thin film

Abstract

We have performed a tight-binding calculation of the energy bands of a 40-layer (111) ferromagnetic iron thin film. The matrix parameters were obtained by fitting a bulk calculation of Tawil and Callaway with the diagonal matrix elements of the layers near the surface shifted to obtain surface charge neutrality. The energy bands were calculated at 61 points in the irreducible (1/12) two-dimensional Brillouin zone. The planar and total densities of states are determined and compared to previous results. The differences between the apparent surface potential on this face of iron compared to the (100) and (110) faces are examined and discussed. Correlations between the energy-band structure and the planar densities of states are examined.