Physics – Condensed Matter – Strongly Correlated Electrons
Scientific paper
2009-12-16
Physics
Condensed Matter
Strongly Correlated Electrons
15 pages, 11 figures, 3 tables
Scientific paper
Maximally localized Wannier functions (MLWFs) based on Kohn-Sham band-structures provide a systematic way to construct realistic, materials specific tight-binding models for further theoretical analysis. Here, we construct MLWFs for the Mn e_g bands in LaMnO_3, and we monitor changes in the MLWF matrix elements induced by different magnetic configurations and structural distortions. From this we obtain values for the local Jahn-Teller and Hund's rule coupling strength, the hopping amplitudes between all nearest and further neighbors, and the corresponding reduction due to the GdFeO_3-type distortion. By comparing our results with commonly used model Hamiltonians for manganites, where electrons can hop between two "e_g-like" orbitals located on each Mn site, we find that the most crucial limitation of such models stems from neglecting changes in the underlying Mn(d)-O(p) hybridization.
Ederer Claude
Kovacik Roman
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