Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method
The quasi-one-dimensional cobalt oxide Sr6Co5O15 is studied using first-principles electronic-structure calculations and Boltzmanntransporttheory. 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.
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Publication: Article
1624014936729
June 18, 2021
/research/publications/electronic-structure-analysis-of-the-quasi-one-dimensional-oxide-sr6co5o15-within-the-ldau-method
The quasi-one-dimensional cobalt oxide Sr6Co5O15 is studied using first-principles electronic-structure calculations and Boltzmanntransporttheory. 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. - Antía Sánchez Botana, PM. Botta, C. de la Calle, Alberto Piñeiro, Victor Pardo, Jorge Botana, Manuel Pereiro, Daniel Baldomir, J.A. Alonso, Juan E. Arias - 10.1063/1.3536796
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