Spin-Polarized Band-Structure Determination of theSi2Molecular Ground State by the Method of Full-Potential Linearized Augmented Plane Waves

Abstract

An electronic band-structure investigation of the charge topology and the eigenvalue spectrum of the ${\mathrm{Si}}_2$ molecule is presented with use of the full-potential linearized augmented plane-wave method for thin films. The inclusion of spin polarization is found to be of fundamental importance in order to obtain the correct description of the ground state (paramagnetic calculations do not converge to any ground state) and to elucidate earlier controversies.