Electronic structure of the delafossite-type Cu$M{O}_{2}$ ($M$ $=$ Sc, Cr, Mn, Fe, and Co): Optical absorption measurements and first-principles calculations

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Electronic structure of the delafossite-type Cu $M O_{2}$ ( $M$ $=$ Sc, Cr, Mn, Fe, and Co): Optical absorption measurements and first-principles calculations

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

Phys. Rev. B 84, 041411(R) – Published 29 July 2011

Abstract

We compared the results of first-principles calculations with measured absorption spectra in thin films of delafossite-type Cu $M$ O $_{2}$ ( $M$ $=$ Sc, Cr, Mn, Fe, and Co) taken at 10 K. Two optical transitions were found: one is associated with Cu3d $+$ O2 $P$ → Cu3 $d_{z^{2}}$ $+$ 4 $S$ observed in all of the Cu $M$ O $_{2}$ films, and the other is associated with Cu3d $+$ O2 $P$ → $M$ 3 $d$ 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 Cu3 $d_{z^{2}}$ $+$ 4 $s$ and $M$ 3 $d$ bands.

Received 3 April 2011

DOI:https://doi.org/10.1103/PhysRevB.84.041411

Authors & Affiliations

Hiroki Hiraga¹, Takayuki Makino^2,*, Tomoteru Fukumura^3,4, Hongming Weng^5,6, and Masashi Kawasaki^1,2,7,8

¹WPI Advanced Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan
²Correlated Electron Research Group (CERG), RIKEN Advanced Science Institute (ASI), Wako 351-0198, Japan
³Department of Chemistry, University of Tokyo, Tokyo 113-0033, Japan
⁴PRESTO, Japan Science and Technology Agency, Saitama 332-0012, Japan
⁵Research Center for Integrated Science, Japan Advanced Institute of Science and Technology, Ishikawa 923-1292, Japan
⁶Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China
⁷Quantum Phase Electronics Center and Department of Applied Physics, University of Tokyo, Tokyo 113-8656, Japan
⁸CREST, Japan Science and Technology Agency, Tokyo 102-0075, Japan

^*tmakino@riken.jp

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Vol. 84, Iss. 4 — 15 July 2011

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