Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method
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Título: | Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method |
Autor/a: | Sánchez Botana, Antía Botta, P. M. Calle, C. de la Piñeiro Guillén, Ángel Pardo Castro, Víctor Botana Alcalde, Jorge Pereiro López, Manuel Baldomir Fernández, Daniel Alonso Moral, José María Arias, J. E. |
Centro/Departamento: | Universidade de Santiago de Compostela. Centro de Investigación en Tecnoloxías da Información Universidade de Santiago de Compostela. Departamento de Física Aplicada |
Data: | 2011 |
Editor: | AIP Publishing |
Cita bibliográfica: | Botana, 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: 10.1063/1.3536796 |
Resumo: | 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 correct in-chain ferrimagnetic ground state |
Versión do editor: | https://doi.org/10.1063/1.3536796 |
URI: | http://hdl.handle.net/10347/17726 |
DOI: | 10.1063/1.3536796 |
ISSN: | 0021-8979 |
E-ISSN: | 1089-7550 |
Dereitos: | © 2011 American Institute of Physics |
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