Investigating the structural and magnetic properties of LaFeO3/LaMnO3 superlattice using LaFeO3 and LaMnO3 crystal composition layers

In this research, structural and magnetic properties of LaFeO3 and LaMnO3 compounds, as well as LaFeO3/LaMnO3 superlattice, have been investigated in the LDA+U approximation in the framework of the density functional theory and with the Espresso quantum computing code. The structure of LaFeO3 and LaMnO3 compounds in cubic phase with space group pm3m has been simulated. The results of lattice constant calculations have been compatible with other research works. The electronic and magnetic properties of LaFeO3 and LaMnO3 compounds were investigated by the density of states. The results of the density of states for the two compounds show the semimetallic nature and the magnetic state of ferromagnetism, which is consistent with the results of previous works. The partial state density results for LaFeO3 composition show the important role of d orbital of iron atom and p orbital of oxygen atom, and for LaMnO3 composition it shows the important role of d orbital of manganese atom and p orbital of oxygen atom, which is consistent with the results of previous works. The LaFeO3/LaMnO3 superlattice was simulated with LaFeO3 substrate and by examining the electronic and magnetic properties of this superlattice, it was observed that the superlattice exhibits a metallic nature in the ferromagnetic state, and in the density of the partial state, the role of d orbitals of iron and manganese atoms as well as p orbitals. The oxygen atom was clearly visible, which was not far from expectation.