Abstract
Equilibrium crystal structures for have been calculated using hybrid Hartree-Fock and density functional methods. Two distinct ground states with either conventional checkerboard charge ordering, in which Mn ions have formal valence 3 or 4, or Zener polaron formation, in which each Mn ion has valence 3.5, are found depending on the proportion of Hartree-Fock exchange used. These structures correspond to those identified by various experiments and they differ by small displacements of key oxygen ions.
- Received 11 May 2005
DOI:https://doi.org/10.1103/PhysRevB.72.085125
©2005 American Physical Society