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We investigate the electronic, magnetic and orbital properties ofLa0.5Ca0.5MnO3 perovskite by means of an ab initio electronic structurecalculation within the Hartree-Fock approximation. Using the experimentalcrystal structure reported by Radaelli et al. [Phys. Rev B 55, 3015 (1997)], wefind a charge-ordering stripe-like ground state. The periodicity of thestripes, and the insulating CE-type magnetic structure are in agreement withneutron x-ray and electron diffraction experiments. However, the detailedstructure is more complex than that envisaged by simple models of charge andorbital order on Mn d-levels alone, and is better described as a charge-densitywave of oxygen holes, coupled to the Mn spin/orbital order.Comment: 4 pages, 3 figures. Version accepted for publication in PR

physical review letters

Oxygen Stripes in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow><mml:mi mathvariant="normal">L</mml:mi><mml:mi mathvariant="normal">a</mml:mi></mml:mrow><mml:mn>0.5</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant="normal">C</mml:mi><mml:mi mathvariant="normal">a</mml:mi></mml:mrow><mml:mn>0.5</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mi mathvariant="normal">M</mml:mi><mml:mi mathvariant="normal">n</mml:mi><mml:mi mathvariant="normal">O…

Oxygen Stripes inLa0.5Ca0.5MnO…