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 language | English (US) |
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Article number | 07E114 |
Journal | Journal of Applied Physics |
Volume | 109 |
Issue number | 7 |
DOIs | |
State | Published - Apr 1 2011 |
Externally published | Yes |
ASJC Scopus subject areas
- General Physics and Astronomy