## Abstract

The linear muffin-tin orbital method in the local density approximation (LDA + U) explicitly considering Coulomb correlations has been applied to calculate the electronic structure, magnetic moments, and parameters of the Heisenberg exchange interaction for cobalt ions in BaCoS_{2}. Five solutions close in total energy with various orbital ordering of Co^{2+} ions and almost identical spin magnetic moments μ = 2. 32μ_{B} of the Co^{2+} ion 3d-shell have been found. The BaCoS_{2} ground state can be considered as a set of energy-degenerate orbital-ordered configurations of Co^{2+} ions in the high-spin state.

Original language | English |
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Pages (from-to) | 978-984 |

Number of pages | 7 |

Journal | Physics of the Solid State |

Volume | 53 |

Issue number | 5 |

DOIs | |

Publication status | Published - May 2011 |

Externally published | Yes |

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