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 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, wi...
| Autores: | , , , , , , , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2011 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/10305 |
| Acceso en línea: | http://hdl.handle.net/11336/10305 |
| Access Level: | acceso abierto |
| Palabra clave: | COBALTITE FIRST-PRINCIPLES CALCULATIONS CARBON DIOXIDE ELECTRONIC STRUCTURE TRANSPORT PROPERTIES BOLTZMANN EQUATIONS LASER DOPPLER VELOCIMETRY https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| Sumario: | 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. |
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