Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method
- Botana, A. S.
- Botta, Pablo Martín
- De la Calle, C.
- Piñeiro, A.
- Pardo, V.
- Botana, J.
- Pereiro, M.
- Baldomir, D.
- Alonso, J. A.
- Arias, J. E.
DOIAbstract
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 co...
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