%0 Journal Article
%T Electronic charge redistribution in LaAlO$_3$(001) thin films deposited at SrTiO$_3$(001) substrate: First principles analysis and the role of stoichiometry
%A Alexandre Sorokine
%A Dmitry Bocharov
%A Sergei Piskunov
%A Vyacheslavs Kashcheyevs
%J Physics
%D 2012
%I arXiv
%R 10.1103/PhysRevB.86.155410
%X We present a comprehensive first-principles study of the electronic charge redistribution in atomically sharp LaAlO$_3$/SrTiO$_3$(001) heterointerfaces of both n- and p-types allowing for non-stoichiometric composition. Using two different computational methods within the framework of the density functional theory (linear combination of atomic orbitals and plane waves) we demonstrate that conducting properties of LaAlO$_3$/SrTiO$_3$(001) heterointerfaces strongly depend on termination of LaAlO$_3$ (001) surface. We argue that both the polar "catastrophe" and the polar distortion scenarios may be realized depending on the interface stoichiometry. Our calculations predict that heterointerfaces with a non-stoichiometrc film---either LaO-terminated n-type or AlO$_2$-terminated p-type---may exhibit the conductivity of n- or p-type, respectively, independently of LaAlO$_3$(001) film thickness.
%U http://arxiv.org/abs/1205.4175v3