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...

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Detalhes bibliográficos
Autores: 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.
Tipo de documento: artigo
Data de publicação:2011
País:España
Recursos:Universidad de Santiago de Compostela (USC)
Repositório:Minerva. Repositorio Institucional de la Universidad de Santiago de Compostela
Idioma:inglês
OAI Identifier:oai:minerva.usc.gal:10347/17726
Acesso em linha:http://hdl.handle.net/10347/17726
Access Level:Acceso aberto
Descrição
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

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