The X-ray absorption spectra are calculated from first principles, taking cluster models of CuO6 and Cu2O11 for La2-xSrxCuO4. The excitation energy for Cu 2p → 3d, 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 a1g orbital including Cu d3z2-r2.
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics
- Electrical and Electronic Engineering