To resolve the microscopic origin of magnetism in the Fe2O3/FeTiO3-system, we have performed density functional theory calculations taking into account on-site Coulomb repulsion. By varying systematically the concentration, distribution and charge state of Ti in a hematite host, we compile a phase diagram of the stability with respect to the end members and find a clear preference to form layered arrangements as opposed to solid solutions. The charge mismatch at the interface is accommodated through Ti4+ and a disproportionation in the Fe contact layer into Fe2+, Fe3+, leading to uncompensated moments in the contact layer and giving first theoretical evidence for the lamellar magnetism hypothesis. This interface magnetism is associated with impurity levels in the band gap showing halfmetallic behavior and making Fe2O3/FeTiO3 heterostructures prospective materials for spintronics applications.
@article{arxiv.0804.2870,
title = {Interface magnetism in Fe2O3/FeTiO3-heterostructures},
author = {Rossitza Pentcheva and Hasan Sadat Nabi},
journal= {arXiv preprint arXiv:0804.2870},
year = {2009}
}