Electronic structure analysis of the quasi-one-dimensional oxide Sr6Co5O15 within the LDA+U method

Abstract

The quasi-one-dimensional cobalt oxide Sr 6 Co 5 O 15 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.

Strontium-deficient SrxCoO2–CoO2 nanotubes as a high ampacity and high conductivity material

“…45 The distance between two adjacent cobalt cations in the face-sharing CoO 6 polyhedra is similar or slightly lower than the distance between two neutral Co atoms in the metal. 45 Thus, the face-sharing configuration requires high energy due to the increased electrostatic repulsion between the two closely spaced high valent Co ions. Upon basic hydrothermal treatment, most of the Sr dissolves in basic solutions as proven by the EDX analysis (Fig.…”

Spin‐flip transition and non‐one‐dimensional magnetic coupling in quasi‐one‐dimensional oxygen deficient Sr6Co5O15–δ

“…The synthesis [18][19][20], magnetic structure [19][20][21], electrical resistivity [22], thermal properties [23], and electronic structure [20,24] [19] have reported the crystal growth and structure determination of both the oxygen-deficient samples of Sr 6 [20]. They have reported that the electronic structure of the ground state can be well described by an ionic model with 3Co 4þ and 2Co 3þ cations, and the intrachain couplings are neither purely ferromagnetic (FM) nor antiferromagnetic (AFM) interactions.…”