Phys. Rev. B 70, 144422 (2004) [7 pages]Magnetic structure and orbital ordering in BaCoO3 from first-principles calculationsSee Also: Erratum Received 15 April 2004; published 29 October 2004 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. © 2004 The American Physical Society URL:
http://link.aps.org/doi/10.1103/PhysRevB.70.144422
DOI:
10.1103/PhysRevB.70.144422
PACS:
75.25.+z, 71.15.Ap, 71.15.Mb, 71.20.−b
See AlsoErratum: V. Pardo, P. Blaha, M. Iglesias, K. Schwarz, D. Baldomir, and J. E. Arias, Erratum: Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations [Phys. Rev. B 70, 144422 (2004)], Phys. Rev. B 75, 059902 (2007). |
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