Electronic structure analysis of the quasi-one-dimensional oxide Sr 6Co5O15 within the LDAU method

A. S. Botana, P. M. Botta, C. De La Calle, A. Pieiro, V. Pardo, J. Botana, M. Pereiro, D. Baldomir, J. A. Alonso, J. E. Arias

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2 Scopus citations

Abstract

The quasi-one-dimensional cobalt oxide Sr6Co5O 15 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.

Original languageEnglish (US)
Article number07E114
JournalJournal of Applied Physics
Volume109
Issue number7
DOIs
StatePublished - Apr 1 2011
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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    Botana, A. S., Botta, P. M., De La Calle, C., Pieiro, A., Pardo, V., Botana, J., Pereiro, M., Baldomir, D., Alonso, J. A., & Arias, J. E. (2011). Electronic structure analysis of the quasi-one-dimensional oxide Sr 6Co5O15 within the LDAU method. Journal of Applied Physics, 109(7), [07E114]. https://doi.org/10.1063/1.3536796