Oxygen-stripes in La0.5Ca0.5MnO3 from ab initio calculations

Details Oxygen-stripes in La0.5Ca0.5MnO3 from ab initio calculations Oxygen-stripes in La0.5Ca0.5MnO3 from ab initio calculations

2003-04-15

arxiv.org/abs/cond-mat/0304343v3

Physics

Condensed Matter

Strongly Correlated Electrons

4 pages, 3 figures. Version accepted for publication in PRL

Scientific paper

10.1103/PhysRevLett.91.227202

We investigate the electronic, magnetic and orbital properties of La0.5Ca0.5MnO3 perovskite by means of an ab initio electronic structure calculation within the Hartree-Fock approximation. Using the experimental crystal structure reported by Radaelli et al. [Phys. Rev B 55, 3015 (1997)], we find a charge-ordering stripe-like ground state. The periodicity of the stripes, and the insulating CE-type magnetic structure are in agreement with neutron x-ray and electron diffraction experiments. However, the detailed structure is more complex than that envisaged by simple models of charge and orbital order on Mn d-levels alone, and is better described as a charge-density wave of oxygen holes, coupled to the Mn spin/orbital order.

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