Аннотация: Theoretical XAFS spectra of highly correlated copper oxides have been presented as a product of a single-electron part obtained by the SCF X alpha- SW method, and a multi-electron part obtained by the multi-band multi-electron p-d model. The main line of CuK-spectrum of La2CuO4 was aligned to the Cud(10) (L) under bar configuration and the single satellite line was aligned to the Cud(9). Comparison of the theoretical data with the experimental ones shows that the ground state of the two-holes in the CuO4 doped cell is triplet. The last conclusion has been confirmed by analysis of CuL2,3-spectra of two-hole impurity states of doped CuO4 cell. Another interesting future of CuL2,3-spectra a peak 2.8 eV higher the threshold was aligned to the transitions into quasi-stationary states due to existence of a high barrier in the Cud-state potential.
WOS
Доп.точки доступа:
Ovchinnikov, S. G.; Овчинников, Сергей Геннадьевич; Аврамов, Павел Вениаминович