Jahn-Teller effects in transition-metal compounds with small charge-transfer energy

Takashi Mizokawa*

*Corresponding author for this work

Research output: Contribution to journalConference articlepeer-review

5 Citations (Scopus)


We have studied Jahn-Teller effects in Cs2Au2Br6, ACu3Co4O12(A=Ca or Y), and IrTe2 in which the ligand p-to-transition-metal d charge-transfer energy is small or negative. The Au+/Au3+ charge disproportionation of Cs2Au2Br6 manifests in Au 4f photoemission spectra. In Cs2Au2Br6 with negative Δ and intermediate U, the charge disproportionation can be described using effective d orbitals constructed from the Au 5d and Br 4p orbitals and is stabilized by the Jahn-Teller distortion of the Au3+ site with low-spin d8 configuration. In ACu3Co4O12, Δs for Cu3+ and Co4+ are negative and Us are very large. The Zhang-Rice picture is valid to describe the electronic state, and the valence change from Cu2+/Co4+ to Cu3+/Co3+ can be viewed as the O 2p hole transfer from Co to Cu or d9 + d 6L → d9L + d6. In IrTe2, both Δ and U are small and the Ir 5d and Te 5p electrons are itinerant to form the multi-band Fermi surfaces. The ideas of band Jahn-Teller transition and Peierls transition are useful to describe the structural instabilities.

Original languageEnglish
Article number012020
JournalJournal of Physics: Conference Series
Issue number1
Publication statusPublished - 2013
Externally publishedYes
Event21st International Symposium on the Jahn-Teller Effect 2012 - Tsukuba, Japan
Duration: 2012 Aug 262012 Aug 31

ASJC Scopus subject areas

  • Physics and Astronomy(all)


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