Charge ordering in half-doped manganites: Weak charge disproportion and leading mechanisms

The apparent contradiction between the recently observed weak charge disproportion and the traditional Mn3+/Mn4+ picture of the charge-orbital orders in half-doped manganites is resolved by a novel Wannier states analysis of the LDA+U electronic structure. Strong electron itinerancy in this charge-t...

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Bibliographic Details
Published in:Europhysics letters 2010-01, Vol.89 (2), p.27008
Main Authors: Volja, Dmitri, Yin, Wei-Guo, Ku, Wei
Format: Article
Language:English
Subjects:
71.10.Fd
71.45.Lr
75.47.Lx
Charge
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Derivation
ELECTRON-ELECTRON INTERACTIONS
ELECTRONIC STRUCTURE
ELECTRONS
Leaks
Manganites
Order disorder
PHYSICS OF ELEMENTARY PARTICLES AND FIELDS
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Summary:The apparent contradiction between the recently observed weak charge disproportion and the traditional Mn3+/Mn4+ picture of the charge-orbital orders in half-doped manganites is resolved by a novel Wannier states analysis of the LDA+U electronic structure. Strong electron itinerancy in this charge-transfer system significantly delocalizes the occupied low-energy “Mn3+” Wannier states such that charge leaks into the “Mn4+”-sites. Furthermore, the leading mechanisms of the charge order are quantified via our first-principles derivation of the low-energy effective Hamiltonian. The electron-electron interaction is found to play a role as important as the electron-lattice interaction.
ISSN:0295-5075
1286-4854
DOI:10.1209/0295-5075/89/27008