First-principles study of the magnetic stability and the exchange couplings of LaMn2O5

Abstract

Using first principles calculations, the electronic and magnetic properties of the multiferroic LaMn2O5 have been studied. In particular, we have studied the magnetic stability of this material not only in ab-plane but also along c direction. Beside this, the exchange couplings between manganese ions have been calculated using Heisenberg model by including only the nearest neighbour interactions. It is shown that the stable magnetic order of LaMn2O5 is of antiferromagnetic type, which is in good agreement with the experiments. In order to show the effect of the temperature on the properties of our compound we have carried out this study using two crystal structures: the higher symmetric one (space group Pbam) that reported experimentally at T(98.8 k) and the lower symmetric one (space group Pmc21) that obtained from the relaxation, in our calculations, at T = 0 K starting from the stable magnetic order.This structure deformation at T = 0 can be related to the exchange coupling striction. The density of states show an insulating behavior in the antiferromagnetic state of LaMn2O5 at Fermi level and there is a small band gap, confirming the experimental fact that LaMn2O5 is an insulator. We have found that the nature of the mechanism of these magnetic exchange coupling is an indirect super-exchange.