A polarity-induced defect mechanism for conductivity and magnetism at   polar-nonpolar oxide interfaces
  The discovery of conducting two-dimensional electron gas (2DEG) and magnetism at the interface between insulating nonmagnetic oxides, as exemplified by the polar LaAlO3 and nonpolar SrTiO3 has raised prospects for attaining interfacial functionalities absent in the component materials. Yet, the microscopic origin of such emergent phenomena remains unclear, posing obstacles to design of improved functionalities. Using first principles defect calculations, we reveal a unifying polarity-induced defect mechanism for both conductivity and magnetism at polar-nonpolar interfaces of nonmagnetic insulating oxides. We demonstrate that the polar-discontinuity across the interface triggers thermodynamically the spontaneous formation of certain defects that in turn cancel the polar field induced by the polar discontinuity. It turns out that the 2DEG originates from those spontaneously formed surface donor defects (oxygen vacancy), but the density of 2DEG is controlled by the interfacial anti-site acceptor defects (Al-on-Ti). The interface magnetism is found to originate from the un-ionized deep Ti-on-Al anti-site donor defects within the LaAlO3 side near the interface. Our results suggest practical design guidelines for inducing and controlling both 2DEG and magnetism at polar-nonpolar oxide interfaces. 
Liping Yu and Alex Zunger
cond-mat.mtrl-sci