X-ray spectra of nd-transition-metal oxides: Role of inner atomic ns and np states

E. M. Borovskoy, A. V. Kondratenko, N. V. Dobrodey, V. I. Anisimov

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)


Nonempirical calculations of the electronic structure and x-ray spectra of some 3d and 4d transition-metal dioxides have been performed with both the cluster X-DV method and the band linearized-muffin-tin-orbitals method in the atomic-sphere approximation. It has been shown that the inner atomic ns and np states of the nd transition metal can make an appreciable contribution to the valence band and, as a consequence, to the valence-band x-ray-photoelectron spectra of the investigated oxides. In accordance with the results of the calculations, MK5 x-ray-emission spectra of the 3d transition metal oxides are formed mainly with inner atomic M3p states, but not with the vacant 4p states of the isolated metal atom, as traditionally supposed. The same conclusions about the role of the inner atomic 4p states of the 4d transition metal in forming the MN4,5 x-ray-emission spectra of their respective oxides have been made.

Original languageEnglish
Pages (from-to)14147-14152
Number of pages6
JournalPhysical Review B
Issue number20
Publication statusPublished - 1994
Externally publishedYes


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