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 Mn$^{3+}$/Mn$^{4+}$ 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 "Mn$^{3+}$" Wannier states such that charge leaks into the "Mn$^{4+}$"-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. \ignore{A general picture of doped holes in strongly correlated charge-transfer systems is presented and applied to the study of charge order in half-doped manganites, using a novel Wannier states analysis of the LDA$+U$ electronic structure. While residing primarily in the oxygen atoms, the doped holes form additional effective $e_g$ orbitals at the low-energy scale, leading to an effective Mn$^{3+}$/Mn$^{4+}$ valence picture that enables weak charge disproportion, resolving the current serious contradictions between the recent experimental observations of charge distribution and traditional models. Furthermore, the leading mechanisms of the observed charge order are quantified via our first-principles derivation of the low-energy effective Hamiltonian
Comment: accepted by Europhysics Letters