Abstract
We use the Mott–Littleton approach to evaluate the electronic and ionic polarisation energies in LaMnO3 lattice associated with holes localised on both Mn3+ cation and O2− anion. The full lattice relaxation energy for a hole localised at the O-site is estimated as 2.4eV which is appreciably greater than that of 0.8eV for a hole localised at the Mn-site, indicating the strong electron–phonon interaction in the former case. The calculated thermal energies of the hole formation predict that the electronic hole is marginally more stable in the Mn4+ state in LaMnO3 host lattice, but the energy of a hole in the O− state is only higher by a small amount, rather suggesting that both possibilities should be treated seriously.
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