Electron Density Distributions in Ti2O3 and V2O3 Experiment and Theory
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. They have been compared with theoretical maps based on a band calculation, including self-consistently, the effect of intra-atomic electron-electron interactions. The results agree concerning the different natures of the occupied 3d sub-bands, and the corresponding metal-metal bonds in these substances.
KeywordsElectron Density Distribution Contour Interval Deformation Density Negative Deformation Close Oxygen
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