Valence states of copper ions and electronic structure

D. Zatsepin, V. Galakhov, M. Korotin, V. Fedorenko, E. Kurmaev, S. Bartkowski, M. Neumann

Research output: Contribution to journalArticlepeer-review

47 Citations (Scopus)

Abstract

The electronic structure of LiCu(Formula presented)O(Formula presented) was studied using x-ray emission (Cu (Formula presented) O (Formula presented) and photoelectron spectroscopy (valence band and core levels) as well as band-structure calculations in terms of local spin-density approximation (LSDA) and LSDA+(Formula presented) approaches. According to the x-ray-emission and photoelectron spectra the valence states of the Cu atoms are found to be mixed, i.e., 2+ and 1+. The LSDA calculations are contradictory to the experimental data and cannot reproduce the band gap and magnetic properties of (Formula presented). The LSDA+(Formula presented) calculations describe the insulator and antiferromagnetic properties much better but the overestimation of the screened Coulomb parameter (Formula presented) leads to a binding-energy shift of the Cu(Formula presented) states and this distorts the proper modeling of the valence-band structure. The magnetic structure of LiCu(Formula presented)O(Formula presented) is discussed, taking our LSDA+(Formula presented) band-structure calculations into account.

Original languageEnglish
Pages (from-to)4377-4381
Number of pages5
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume57
Issue number8
DOIs
Publication statusPublished - 1998
Externally publishedYes

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