TY - JOUR
T1 - Electronic structure of the delafossite-type CuMO2 (M = Sc, Cr, Mn, Fe, and Co)
T2 - Optical absorption measurements and first-principles calculations
AU - Hiraga, Hiroki
AU - Makino, Takayuki
AU - Fukumura, Tomoteru
AU - Weng, Hongming
AU - Kawasaki, Masashi
PY - 2011/7/29
Y1 - 2011/7/29
N2 - 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.
AB - 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.
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U2 - 10.1103/PhysRevB.84.041411
DO - 10.1103/PhysRevB.84.041411
M3 - Article
AN - SCOPUS:79961212080
SN - 1098-0121
VL - 84
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
IS - 4
M1 - 041411
ER -