Competing crystal structures in La0.5Ca0.5MnO3: conventional charge order versus Zener polarons

Details Competing crystal structures in La0.5Ca0.5MnO3: conventional charge order versus Zener polarons Competing crystal structures in La0.5Ca0.5MnO3: conventional charge order versus Zener polarons

2004-05-13

arxiv.org/abs/cond-mat/0405299v2

Physics

Condensed Matter

Strongly Correlated Electrons

5 pages 3 figures submitted to Physical Review Letters

Scientific paper

10.1103/PhysRevB.72.085125

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 x^2-y^2, 3x^2-r^2 and 3y^2-r^2 orbital ordering and CE-type magnetic order while the Zener polaron state has 3x^2-r^2 and 3y^2-r^2 ordering and A-type magnetic order.

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