Electronic calculations on rutile VO2 by the LMTO-ASA method Original Research Article

In order to get a good overall description of the electronic structure of VO2, it has been calculated self-consistently from first principles using the semirelativistic linear muffin tin method (LMTO) in the atomic sphere approximation (ASA), including the 2s states of oxygen as strongly bound band states participating in the charge transfer. The basis set is completed with s and p functions in ‘empty spheres’ inserted in the open parts of the structure. The band results, analysed in terms of the site and angular momentum decomposed density of states and joint photoemission spectra, are quite consistent with the experimental observations.