This article is cited in 9 papers

Magnetism

Ground state of BaCoS$_2$ as a set of energy-degenerate orbital-ordered configurations of Co$^{2+}$ ions

V. Zainullina^ab, M. A. Korotin<sup>b

a</sup> Institute of Solid State Chemistry, Urals Branch of the Russian Academy of Sciences, Ekaterinburg
^b Institute of Metal Physics, Ural Branch of the Russian Academy of Sciences, Ekaterinburg

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 $\mu$ = 2.32 $\mu_{\mathrm{B}}$ of the Co$^{2+}$ ion 3$d$-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.

Received: 11.10.2010

 English version: Physics of the Solid State, 2011, 53:5, 978–984

Bibliographic databases:

•