First principles calculations of the L2,3-edge XANES spectra for V2O3

Vanadium L2,3-edge XANES spectra have been calculated for V2O3 crystal. A fully relativistic first-principles many electron method based on the numerical solution of the Dirac equation was used. The key-points of the method are: (i) use of the molecular orbitals (MO); (ii) absence of any fitting parameters; (iii) possibility to apply to any ion in any symmetry; (iv) possibility of numerical analysis of the many-electron states in terms of the MO-based Slater determinants. The calculated spectra are in good agreement with experimental ones available in the literature, including the absolute values of the transition energy and the shape of the absorption bands. Experimental trends in the polarized XANES spectra of V2O3 are reproduced.