Theoretical Study on Frenkel Excitons in Mott–Jahn–Teller Insulator <i>A</i><sub>4</sub>C<sub>60</sub>

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  • Theoretical Study on Frenkel Excitons in Mott–Jahn–Teller Insulator A4C60

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We study low-energy excitations in the Mott–Jahn–Teller insulator A4C60 theoretically, where A is alkali metal. A model which takes account of both the electron–electron and electron–phonon interactions is employed and the low-energy excitations are calculated by using the Tamm–Dancoff approximation. It is found that the lowest excitation corresponds to the creation of the spin-singlet Frenkel excitons at about 0.3 eV and the next lowest excitation corresponds to the creation of the spin-triplet Frenkel excitons at about 0.6 eV. It is also found that the excitations of a pair of a free electron and a free hole lie over 0.8 eV. A remarkable point is that the spin-singlet Frenkel excitons are lower in energy than the spin-triplet Frenkel excitons in A4C60 in contrast to usual insulators.

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