Formation and relaxation energies of electronic holes in LaMnO3 crystal

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.