Structural relaxation and metal-insulator transition at the interface between SrTiO sub(3) and LaAlO sub(3)

The electronic structure of interfaces between LaAlO sub(3) and SrTiO sub(3) is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA + U). We find that the nature of the interface metallic states is strongly affected by the type of the structure (sandwich o...

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Published inSurface science Vol. 605; no. 11-12; pp. 1114 - 1121
Main Authors Pavlenko, Natalia, Kopp, Thilo
Format Journal Article
LanguageEnglish
Published 01.06.2011
Subjects
Approximation
Atomic structure
Density
Mathematical analysis
Metal-insulator transition
Splitting
Strontium titanates
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Summary:The electronic structure of interfaces between LaAlO sub(3) and SrTiO sub(3) is studied using local spin density approximation (LSDA) with intra-atomic Coulomb repulsion (LSDA + U). We find that the nature of the interface metallic states is strongly affected by the type of the structure (sandwich or bilayer) and by the termination surface of LaAlO sub(3). In all structures the atomic relaxation plays a crucial role in the electronic properties of the system. While in sandwiches the structural relaxation produces a significant polarization in SrTiO sub(3) and a splitting of Ti 3d sub(xy) orbitals, in AlO sub(2)-terminated bilayers the relaxation occurs primarily in LaAlO sub(3) and results in an insulator-metal transition which has been observed experimentally with increasing thickness of the LaAlO sub(3) layer.
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ISSN:0039-6028
DOI:10.1016/j.susc.2011.03.016