Abstract
An electronic band-structure investigation of the charge topology and the eigenvalue spectrum of the 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.
- Received 26 May 1981
DOI:https://doi.org/10.1103/PhysRevLett.47.705
©1981 American Physical Society