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The quasi-one-dimensional cobalt oxide Sr6Co5O15 is studied using first-principles electronic-structure calculations and Boltzmann transport theory. We have been able to describe the electronic structure, characterized by the structural one-dimensionality and a particular type of charge ordering, with unexpected electronic structure of the different Co atoms. The origin of the large unquenched misaligned orbital angular momenta comes out naturally from a correct description of the different crystal-field environments. The evolution with the on-site Coulomb repulsion (U) of the electronic structure and the transport properties is discussed, with a best agreement with experiment found for the smallest value of U that allows to converge the correct in-chain ferrimagnetic ground state.Fil: Botana, A. S.. Universidad de Santiago de Compostela; EspañaFil: Botta, Pablo Martín. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Mar del Plata. Instituto de Investigación en Ciencia y Tecnología de Materiales (i); Argentina. Universidad Nacional de Mar del Plata. Facultad de Ingeniería; ArgentinaFil: De la Calle, C.. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Piñeiro, A.. Universidad de Santiago de Compostela; EspañaFil: Pardo, V.. Universidad de Santiago de Compostela; EspañaFil: Botana, J.. Universidad de Santiago de Compostela; EspañaFil: Pereiro, M.. Universidad de Santiago de Compostela; EspañaFil: Baldomir, D.. Universidad de Santiago de Compostela; EspañaFil: Alonso, J. A.. Instituto de Ciencia de Materiales de Madrid; EspañaFil: Arias, J. E.. Universidad de Santiago de Compostela; Españ

Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method