Abstract
Electron density deformation maps of Ti2O3 and V2O3 at room temperature have been obtained by Fourier analysis of carefully measured X-ray diffraction intensities from spherical single crystals. The corresponding theoretical maps have been calculated on the basis of band structure results, including self-consistently the effect of intra-atomic coulomb and exchange interactions parameters. The agreement between theory and experiment is good concerning the density deformation in the vicinity of the metal atom sites. It serves as the first direct evidence for the difference in band structure and metal-metal bonds in these substances, which are related to the different natures of their metal-insulator transition.
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