Effect of site-disorder on magnetism and magneto-structural coupling in gallium ferrite: A first-principles study

Abstract

We report a first-principles study of the magnetic properties, cation site disorder effect on magnetism and magneto-structural coupling in multiferroic gallium ferrite (GFO) using the local spin density approximation (LSDA+U) of the density functional theory. The calculation of the ground state A-type antiferromagnetic structure predicts magnetic moments consistent with the experiments while consideration of spin-orbit coupling yields a net orbital moment also in good accordance with the experiment. We find that though cation site disorder is not spontaneous in the ground state, interchange between octahedrally coordinated Fe2 and Ga2 sites is most favored in the disordered state. The results show that ferrimagnetism in GFO is primarily due to Ga-Fe site disorder such that Fe spins at Ga1 and Ga2 sites are antiferromagnetically aligned while maintaining ferromagnetic coupling between Fe spins at Ga1 and Fe1 sites as well as between Fe spins at Ga2 and Fe2 sites. Thus we are able to explain the origin of ferrimagnetism in GFO based on cation site disorder. Our calculations, further predict the presence of magneto-structural coupling in GFO which has been recently observed experimentally.