Antiferromagnetic ordering of the spin-5/2 ladder compound BaMn 2 O 3 from first principles

Yichen Sun () and Zhongwen Ouyang

The European Physical Journal B: Condensed Matter and Complex Systems, 2015, vol. 88, issue 9, 1-5

Abstract: We have performed a first-principles study on the spin-5/2 ladder compound BaMn 2 O 3 . First, the monoclinic antiferromagnetic (AFM) ground state has been confirmed by the structure optimization. Second, in the AFM state the compound is an insulator with a band gap of ~1.3 eV. Third, the exchange interactions are estimated from the classic effective Heisenberg spin Hamiltonian model. The results show that the intra-ladder interactions (J 1 ~ J 2 =52 K) are dominant, in accordance with the picture of a spin-5/2 ladder. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2015

Keywords: Solid State and Materials (search for similar items in EconPapers)
Date: 2015
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DOI: 10.1140/epjb/e2015-60453-2

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