Sánchez Botana, AntíaBotta, P. M.Calle, C. de laPiñeiro Guillén, ÁngelPardo Castro, VíctorBotana Alcalde, JorgePereiro López, ManuelBaldomir Fernández, DanielAlonso Moral, José MaríaArias, J. E.2018-11-152018-11-152011Botana, A., Botta, P., de la Calle, C., Piñeiro, A., Pardo, V., & Botana, J. et al. (2011). Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method. Journal Of Applied Physics, 109(7), 07E114. doi: 10.1063/1.35367960021-8979http://hdl.handle.net/10347/17726The 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 stateeng© 2011 American Institute of Physicsjournal article10.1063/1.35367961089-7550open access