Valence electron distribution in La2Li1/2Cu1/2O4, Nd2Li1/2Ni1/2O4, and La2Li1/2Co1/2O4

Z Hu, C Mazumdar, G Kaindl*, FMF de Groot, SA Warda, D Reinen

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

Abstract

The distribution of valence electrons between transition metals (TM) and oxygen has been studied via X-ray absorption near-edge fine structure (XANES) at the TM-L-2,L-3 and O-K thresholds for La2Li1/2Cu1/2O4, Nd2Li1/2Ni1/2O4, and La2Li1/2Co1/2O4. Simulations of the TM-L-2,L-3 XANES by charge-transfer multiplet calculations result in 3d-hole concentrations that increase from similar to 30% 3d(8) in the Cu(III) to similar to 57% 3d(7) in the Ni(III) to similar to 72% 3d(6) in the Co(III) compound. Concomitantly, the O-K XANES spectra reflect an increase of bond ionicity in the same sequence. The results show that the Li-doped holes in Nd2Li1/2Ni1/2O4 are distributed between Ni-3d and O-2p orbitals. (C) 1998 Elsevier Science B.V. All rights reserved.

Original languageEnglish
Pages (from-to)321-328
Number of pages8
JournalChemical Physics Letters
Volume297
Issue number3-4
Publication statusPublished - 27 Nov 1998
Externally publishedYes

Keywords

  • X-RAY-ABSORPTION
  • TRANSITION-METAL COMPOUNDS
  • K2NIF4 STRUCTURE
  • SPECTROSCOPY
  • CONFIGURATIONS
  • SINGLET
  • OXIDES
  • MODEL
  • TC

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