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- W2074782562 abstract "Abstract The X-ray absorption spectra are calculated from first principles, taking cluster models of CuO 6 and Cu 2 O 11 for La 2−x Sr x CuO 4 . The excitation energy for Cu 2 p → 3 d , which is calculated by the LDA transition state method, is in good agreement with the recent experimental results. It indicates that (i) the cluster models are suitable for investigating the local properties of the strongly-correlated electronic structure and (ii) some amount of the dopant holes exist in the a 1 g orbital including Cu d 3 z 2 − r 2 ." @default.
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- W2074782562 date "1994-02-01" @default.
- W2074782562 modified "2023-09-27" @default.
- W2074782562 title "First principles cluster calculation of X-ray absorption spectra of La2CuO4" @default.
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- W2074782562 doi "https://doi.org/10.1016/0921-4526(94)91282-3" @default.
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