Competing crystal structures in La0.5Ca0.5MnO3: conventional charge order versus Zener polarons
Abstract
Equilibrium crystal structures for La0.5Ca0.5MnO3 have been calculated using hybrid exact exchange and density functional methods. Two distinct ground states with either conventional checkerboard charge ordering or Zener polaron formation are found depending on the proportion of exact exchange used. The checkerboard state has mixed x2-y2, 3x2-r2 and 3y2-r2 orbital ordering and CE-type magnetic order while the Zener polaron state has 3x2-r2 and 3y2-r2 ordering and A-type magnetic order.
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