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.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 2011 Jul 29|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics