First principles calculations of the L2,3-edge XANES spectra for V2O3
作者： M.G. Brik , K. Ogasawara , T. Ishii , H. Ikeno , I. Tanaka
DOI: 10.1016/J.RADPHYSCHEM.2005.07.055
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摘要: Abstract Vanadium L 2,3 -edge XANES spectra have been calculated for V 2 O 3 crystal. A fully relativistic first-principles many electron method based on the numerical solution of Dirac equation was used. The key-points are: (i) use molecular orbitals (MO); (ii) absence any fitting parameters; (iii) possibility to apply ion in symmetry; (iv) analysis many-electron states terms MO-based Slater determinants. are good agreement with experimental ones available literature, including absolute values transition energy and shape absorption bands. Experimental trends polarized reproduced.
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