RT Journal Article
T1 Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method
A1 Sánchez Botana, Antía
A1 Botta, P. M.
A1 Calle, C. de la
A1 Piñeiro Guillén, Ángel
A1 Pardo Castro, Víctor
A1 Botana Alcalde, Jorge
A1 Pereiro López, Manuel
A1 Baldomir Fernández, Daniel
A1 Alonso Moral, José María
A1 Arias, J. E.
AB 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
PB AIP Publishing
SN 0021-8979
YR 2011
FD 2011
LK http://hdl.handle.net/10347/17726
UL http://hdl.handle.net/10347/17726
LA eng
NO 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
NO The authors thank the CESGA for the computing facilities, the Ministerio de Educación y Ciencia (MEC) for the financial support through the project MAT2009-08165, the Ministerio de Ciencia e Innovación (MICINN) for the project MAT2007-60536 and the Xunta de Galicia for the project INCITE08PXIB236052PR. A.S.B. thanks MEC for a FPU grant. M.P. and J.B. thank Isabel Barreto program and Deputación da Coruña, respectively, for financial support
DS Minerva
RD 24 abr 2026