Spin-Polarized LCGTO–FF band structure technique: Application to 3d transition metal monolayers



The linear combinations of Gaussian-type orbitals-fitting function (LCGTOFF) technique, as embodied in the program package FILMS, has been extended to include spin-polarization effects. The spin-polarized LCGTOFF method is described here. Test results are presented for square monolayers of seven 3d-transition metals (Ti, V, Cr, Mn, Fe, Co, and Ni) at the lattice constant of Ag(001). The LCGTOFF results compare favorably with previous results obtained with the FLAPW technique. © 1993 John Wiley & Sons, Inc.