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• W2000348265 abstract "The low-energy spectrum of the Zener polaron in half-doped manganite is studied by means of correlated ab initio calculations. It is shown that the electronic structure of the low-energy states results from a subtle interplay between double-exchange configurations and O $2{p}_{ensuremath{sigma}}$ to Mn $3d$ charge-transfer configurations that obey a Heisenberg logic. The comparison of the calculated spectrum to those predicted by the Zener Hamiltonian reveals that this simple description does not correctly reproduces the Zener polaron physics. A better reproduction of the calculated spectrum is obtained with either a Heisenberg model that considers a purely magnetic oxygen or the Girerd-Papaefthymiou double-exchange model. An additional significant improvement is obtained when different antiferromagnetic contributions are combined with the double-exchange model, showing that the Zener polaron spectrum is actually ruled by a refined double-exchange mechanism where non-Hund atomic states play a non-negligible role. Finally, eight states of a different nature have been found to be intercalated in the double-exchange spectrum. These states exhibit an O to Mn charge transfer, implying a second O $2p$ orbital of approximate $ensuremath{pi}$ character instead of the usual $ensuremath{sigma}$ symmetry. A small mixing of the two families of states occurs, accounting for the final ordering of the states." @default.
• W2000348265 created "2016-06-24" @default.
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• W2000348265 date "2006-07-26" @default.
• W2000348265 modified "2023-10-14" @default.
• W2000348265 title "<i>Ab initio</i>study of the Zener polaron spectrum of half-doped manganites: Comparison of several model Hamiltonians" @default.
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• W2000348265 doi "https://doi.org/10.1103/physrevb.74.014432" @default.
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