2017/02/28 by Mojtaba Alaei, Hamid Mosadeq, I. Abdolhosseini Sarsari +2 · 2 citations
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Advanced Condensed Matter Physics #Chemistry #Condensed matter physics #Coupling constant #Density functional theory #Ferrimagnetism #Ferromagnetism #Frustration #Hamiltonian (control theory) #Heisenberg model #Magnetic field #Magnetization #Materials science #Mathematics #Multiferroics and related materials #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #cond-mat.str-el
paper · pdf · doi:10.1103/physrevb.96.140404
published as Phys. Rev. B 96, 140404 (2017)
openalex created_date 2017/03/16 · openalex publication_date 2017/10/12 · arxiv created 2017/10/28 · arxiv updated 2017/10/31 · openalex updated_date 2026/08/05
Bi3Mn4O12(NO3) (BMNO) is a honeycomb bilayers antiferromagnet, not showing any ordering down to very low temperatures despite having a relatively large Curie-Weiss temperature. Using ab initio density functional theory, we extract an effective spin Hamiltonian for this compound. The proposed spin Hamiltonian consists of antiferrimagnetic Heisenberg terms with coupling constants ranging up to third intralayer and fourth interlayer neighbors. Performing Monte Carlo simulation, we obtain the temperature dependence of magnetic susceptibility and so the Curie-Weiss temperature and find the coupling constants which best match with the experimental value. We discover that depending on the strength of the interlayer exchange couplings, two collinear spin configurations compete with each other in this system. Both states have in plane N'eel character, however, at small interlayer coupling spin directions in the two layers are antiparallel (N1 state) and discontinuously transform to parallel (N2 state) by enlarging the interlayer couplings at a first order transition point. Classical Monte Carlo simulation and density matrix renormalization group calculations confirm that exchange couplings obtained for BMNO are in such a way that put this material at the phase boundary of a first order phase transition, where the trading between these two collinear spin states prevents it from setting in a magnetically ordered state.