Electronic Structure and X-Ray Absorption Near Edge Spectroscopy of Copper Oxides.

In this paper, we report a theoretical study of the electronic structure of copper oxides. The band structure of the copper oxides Cu2O and CuO has been calculated in the density functional approach by the full-potential linearized augmented plane wave method, using the modified Becke–Johnson (mBJ) potential. The results demonstrate that the use of the modified Becke–Johnson potential ensures better agreement of band structure calculation results for the copper oxides with experimental data then does the generalized gradient approximation (GGA). The use of the mBJ potential allows both compounds to be described as semiconductors whose band structure parameters are in qualitative agreement with experimental data. We have calculated copper L3-edge and oxygen K-edge X-ray absorption near edge structure spectra of Cu2O and CuO at different occupancies of the core level from which an electron transition occurs and compared the calculation results with experimental data. [ABSTRACT FROM AUTHOR]