Exponential decay of relaxation effects at LaAlO3/SrTiO3 heterointerfaces

Abstract We study the decay of interface induced structural and electronic relaxation effects in epitaxial LaAlO 3 /SrTiO 3 heterostructures. The results are based on first-principles band structure calculations for a multilayer configuration with an ultrathin LaAlO 3 layer sandwiched between bulk-like SrTiO 3 layers. We carry out the structure optimization for the heterointerface and investigate the electronic states of the conducting interface layer, which is found to extend over two SrTiO 3 unit cells. The decay of atomic displacements is analyzed as a function of the distance to the interface, and the resulting exponential law is evaluated quantitatively.