Volume 84, Number 2, October 2008
Article Number 27001
Number of page(s) 5
Section Condensed Matter: Electronic Structure, Electrical, Magnetic and Optical Properties
Published online 10 September 2008
EPL, 84 (2008) 27001
DOI: 10.1209/0295-5075/84/27001

Electronic-structure$\hbox{--} $induced reconstruction and magnetic ordering at the LaAlO3|SrTiO3 interface

Zhicheng Zhong and Paul J. Kelly

Faculty of Science and Technology and MESA+ Institute for Nanotechnology, University of Twente P.O. Box 217, 7500 AE Enschede, The Netherlands

received on 27 August 2008; accepted in final form by E. Bertel on 1 September 2008; published October 2008
published online 10 September 2008

Using local density approximation (LDA) calculations we predict GdFeO3-like rotation of TiO6 octahedra at the n-type interface between LaAlO3 and SrTiO3. This results in a narrowing of the Ti d bandwidth by 1/3 so that LDA+U calculations predict an antiferromagnetic, charge- and spin-ordered ground state for very modest values of U. Recent experimental evidence for magnetic interface ordering may be understood in terms of the close proximity of an antiferromagnetic insulating ground state to a ferromagnetic metallic excited state.

75.70.Cn - Magnetic properties of interfaces (multilayers, superlattices, heterostructures).
73.20.-r - Electron states at surfaces and interfaces.
68.35.Ct - Interface structure and roughness.

© EPLA 2008