Magnetic structure and orbital ordering

Abstract:

Ab initio calculations using the APW+lo method as implemented in the WIEN2k code have been used to describe the electronic structure of the quasi-one-dimensional system BaCoO3. Both, GGA and LDA+U approximations were employed to study different orbital and magnetic orderings. GGA predicts a metallic ground state whereas LDA+U calculations yield an insulating and ferromagnetic ground state (in a low-spin state) with an alternating orbital ordering along the Co-Co chains, consistent with the available experimental data.

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https://www.researchgate.net/profile/Daniel_Baldomir/publication/271445597_Magnetic_structure_and_orbital_ordering/links/54c7ff9a0cf22d626a383df5.pdf?origin=publication_detail