Core-Level Photoemission Study for Undoped Cuprates with a Dynamical Mean-Field Approach Considering Realistic Crystal Structure

The \(2p3/2\) main-line shape of Cu \(2p\) X-ray photoemission spectra for undoped cuprates is studied by means of a \(dp\) model within a dynamical mean-field approximation. In order to consider the realistic CuO2 planar structure, we developed a framework combining an impurity Anderson model with a tight-binding calculation for the CuO2 plane. A characteristic partial density of states is obtained for a diagonally ordered antiferromagnetic phase. The calculated \(2p3/2\) main line shows a broad-band feature formed by screened final states with a hole in the O \(2p\) band and by those accompanied by Zhang–Rice singlet formation. The strong relevance is emphasized between spectral shape and hybridization function which is self-consistently determined within the present framework. Qualitative agreement is also found with hard X-ray photoemission spectra observed for La2CuO4 and Nd2CuO4.