Cluster Model for Lattice Distortion Effects on Electronic Structure: VO and VO2.

摘要

Molecular cluster predictions for electronic energy levels, wave functions, momentum densities, and Compton profiles of VO and VO2 are examined within the Hatree-Fock-Slater model. V06 clusters are treated in O(h), D(4h), and D(2h) symmetry to obtain quantitative relations between distortion parmeters and level shifts and splittings. Effects of the crystal environment are taken into account by a potential field. The results for VO are consistent with the augmented plane-wave band calculation of Mattheiss and x-ray emission data; the VO2 levels are in good agreement with x-ray photoelectron spectroscopy data. A sizable anisotropy is predicted for the Compton profile of VO and V02.