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Unusual coexistence of negative and positive charge transfer in mixed-valence NaxCa1−xCr2O4

M. Taguchi, H. Yamaoka, Y. Yamamoto, H. Sakurai, N. Tsujii, M. Sawada, H. Daimon, K. Shimada, J. Mizuki
2017 Physical review B  

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2017 pre-print arXiv:1705.08712v1 fatcat:pz3voqj7c5gevafccbeq42cxwm
We have investigated the electronic structure of Na_xCa_1-xCr_2O_4 using x-ray absorption spectroscopy together with Anderson impurity model calculations with full multiplets. We show Na_xCa_1-xCr_2O_4 taking a novel mixed-valence electronic state in which the positive charge-transfer (CT) and the negative self-doped states coexist. While CaCr_2O_4 (one end member) exhibits a typical CT nature with strong covalent character, Na substitution causes a self-doped state with an oxygen hole. In
more » ... 2O_4 (the other end member), positive CT and negative self-doped states coexist with equal weight. This unusual electronic state is in sharp contrast to the conventional mixed-valence description, in which the ground state can be described by the mixture of Cr^3+ (3d^3) and Cr^4+ (3d^2).
doi:10.1103/physrevb.96.245113 fatcat:zj25ppu5c5exlgll2g6kins2za
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M. Taguchi, H. Yamaoka, Y. Yamamoto, H. Sakurai, N. Tsujii, M. Sawada, H. Daimon, K. Shimada, J. Mizuki. "Unusual coexistence of negative and positive charge transfer in mixed-valence NaxCa1−xCr2O4." Physical review B 96.24 (2017)