Abstract
We study the behavior of an extra hole added to the ground state of the antiferromagnetically ordered CuO2 plane. Both the Cu--O hybridization and the O--O transfer are taken into account. As has been shown previously (V. Hizhnyakov and E. Sigmund, Physica C 156, 655 [1988]), the energetically most favorable situation is given when a localized state is formed in which the antiferromagnetic order is locally destroyed and a small ferromagnetic cluster is built up. We show that due to the increase of the magnetic energy induced by the spin–flip process (E s∼0.15 eV), the localized and the metastable free-hole states are separated by a barrier of energy (E b∼0.05 eV), which can reveal itself in various kinetic phenomena.
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The self-trapping barrier has been estimated in [5], where it is supposed that the minimum of the hole band is in Γ-point of the Brillouin zone. In fact, as it was already pointed out, according to our and other recent calculations, there are 4 minima situated in the X-and the Y-points. Besides, the energy of the wave packet of the free hole in [5] was calculated without taking account of the correlation energy caused by the Hubbard interaction. The account of both these factors (see the text) results in a remarkable change (∼3 times enlargement) of the value of the barrier.
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Shelkan, A., Hizhnyakov, V. & Sigmund, E. Self-Consistent Calculation of the Self-Trapping Barrier for a Hole in the CuO2 Plane. Journal of Superconductivity 11, 677–682 (1998). https://doi.org/10.1023/A:1022672502655
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DOI: https://doi.org/10.1023/A:1022672502655