Eur. Phys. J. B (2015) 88: 217
https://doi.org/10.1140/epjb/e2015-60453-2

Regular Article

Antiferromagnetic ordering of the spin-5/2 ladder compound BaMn₂O₃ from first principles

¹ Wuhan National High Magnetic Field Center, Huazhong University of Science and Technology, Wuhan 430074, P.R. China
² School of Physics, Huazhong University of Science and Technology, Wuhan 430074, P.R. China

^a e-mail: ycsun@hust.edu.cn

Received: 6 June 2015
Received in final form: 10 July 2015
Published online: 7 September 2015

Abstract

We have performed a first-principles study on the spin-5/2 ladder compound BaMn₂O₃. 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 (J₁ ~ J₂ = 52 K) are dominant, in accordance with the picture of a spin-5/2 ladder.