Abstract
The paper presents the results of theoretical calculations of the shifts of Bi and Sb X-ray photoelectron spectra (XPS) due to chemical bond formation in Bi2S3 and Sb2S3 crystals. The energies of core levels of Bi, Sb, and S atoms are calculated by both the Hartree–Fock–Dirac (HFD) and Hartree–Fock methods and compared with the experimental values. The HFD method explains well the experimentally obtained spin–orbit splitting of the XPS. However, both theoretical methods give higher negative core level energies than their experimental values are.
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