期刊
SURFACE SCIENCE
卷 605, 期 11-12, 页码 1114-1121出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.susc.2011.03.016
关键词
Density functional calculations; Surface relaxation and reconstruction; Surface electronic phenomena; Titanium oxide; Aluminum oxide; Semiconductor-semiconductor interfaces; Metal-insulator interfaces
资金
- DFG [TRR-80]
- Leibniz-Rechenzentrum Munchen [h1181]
The electronic structure of interfaces between LaAlO3 and SrTiO3 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 LaAlO3. 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 SrTiO3 and a splitting of Ti 3d(xy) orbitals. in AlO2-terminated bilayers the relaxation occurs primarily in LaAlO3 and results in an insulator-metal transition which has been observed experimentally with increasing thickness of the LaAlO3 layer. (C) 2011 Elsevier B.V. All rights reserved.
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