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 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.

5 pages 3 figures submitted to Physical Review Letters

References in corpus (13)

• Charge ordered ferromagnetic phase in La0.5Ca0.5MnO3
• "Wigner crystal" and "stripe" models for the magnetic and crystallographic superstructures of La0.333Ca0 .667MnO3
• Weak charge-lattice coupling requires reinterpretation of stripes of charge order in La1-xCaxMnO3
• Phase diagram of the La${}_{1-x}$Ca${}_x$MnO${}_3$ compound for $0.5\le x\le 0.9$
• Resonant x-ray diffraction study of the magnetoresistant perovskite Pr0.6Ca0.4MnO3
• Novel stripe-type charge ordering in the metallic A-type antiferromagnet Pr{0.5}Sr{0.5}MnO{3}
• Oxygen-stripes in La0.5Ca0.5MnO3 from ab initio calculations
• Neutron diffraction study of average and local structure in La0.5Ca0.5MnO3
• New Type of Charge and Magnetic order in the Ferromagnetic Kondo Lattice
• Correlated Polarons in Dissimilar Perovskite Manganites
• The Structure of Nanoscale Polaron Correlations in La1.2Sr1.8Mn2O7
• Ferromagnetic Polarons in La0.5Ca0.5MnO3 and La0.33Ca0.67MnO3
• Phase Competition in Ln0.5a0.5mno3 Perovskites

Cited by in corpus (8)

• Multiferroicity due to charge ordering
• Magnetically induced electronic ferroelectricity in half-doped manganites
• Ab initio study of the CE magnetic phase in half-doped manganites: Purely magnetic versus double exchange description
• Charge Ordering in Half-Doped Manganites: Weak Charge Disproportion and Leading Mechanisms
• Buckling induced Zener polaron instability in half-doped manganites
• Charge Ordering and Ferroelectricity in Half-doped Manganites
• Spin excitations used to probe the nature of the exchange coupling in the magnetically ordered ground state of Pr${}_{0.5}$Ca${}_{0.5}$MnO${}_3$
• A surprising relation between double exchange and Heisenberg model spectra: Application to half-doped manganites