Electronic structure of the delafossite-type CuMO2 (M = Sc, Cr, Mn, Fe, and Co): Optical absorption measurements and first-principles calculations

Hiroki Hiraga, Takayuki Makino, Tomoteru Fukumura, Hongming Weng, Masashi Kawasaki

Research output: Contribution to journalArticle

44 Citations (Scopus)

Abstract

We compared the results of first-principles calculations with measured absorption spectra in thin films of delafossite-type CuMO2 (M = Sc, Cr, Mn, Fe, and Co) taken at 10 K. Two optical transitions were found: one is associated with Cu3d + O2P → Cu3dz2 + 4S observed in all of the CuMO2 films, and the other is associated with Cu3d + O2P → M3d detected for M = Mn, Fe, and Co. The energy of the former transition showed an unexpected dependence on the atomic number of M. An abrupt change of this energy occurs for M = Cr, which is explained as a result of the interaction between the Cu3dz2 + 4s and M3d bands.

Original languageEnglish
Article number041411
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume84
Issue number4
DOIs
Publication statusPublished - 2011 Jul 29

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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