Abstract
Magnetism in new tri-transition A-site ordered quaternary perovskites ACu3V4O12 (A = Mn and Cu) are studied using generalized gradient approximation with Hubbard potential (GGA + U) in the domain of density functional theory. The effective Heisenberg model estimates the magnetic exchange coupling constants (J1, J2 and J3) between the spins of Mn and Cu sites. The exchange constants J1 and J3 in MnCu3V4O12 and Cu(1)Cu3(2)V4O12 reveal their long rang interactions through super exchange mechanism. The ground state magnetic order is explained from the optimized energy curves; which reveal the G-type anti-ferromagnetic (AFM) order of MnCu3V4O12 and A-type AFM order of Cu(1)Cu3(2)V4O12. Heisenberg model and magnetic susceptibility are in well agreement in the estimation of Neel temperature 15.1/50 and 15.6/25 K respectively. There is a strong correlation between the magnetism of the A-site atoms (Mn, Cu(1), and Cu(2)), as well as the metallic character of the B-site atoms (V, as well as the tiny contribution of A-site Cu(2) and Mn atoms). Due to AFM metallic nature it is expected that these compounds could be used in spintronic technology and magnetic cloaking devices.
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