Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations
Strongly Correlated Electrons
2009-11-10 v1
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.
Cite
@article{arxiv.cond-mat/0405082,
title = {Magnetic structure and orbital ordering in BaCoO3 from first-principles calculations},
author = {V. Pardo and P. Blaha and M. Iglesias and K. Schwarz and D. Baldomir and J. E. Arias},
journal= {arXiv preprint arXiv:cond-mat/0405082},
year = {2009}
}
Comments
8 pages, 9 figures