Structure, stability, and electronic properties of SrTiO3/LaAlO3 and SrTiO3/SrRuO3 interfaces

被引：77

作者：

Albina, J. -M. ^{[1
,2
]}

Mrovec, M. ^{[1
,2
]}

Meyer, B. ^{[3
]}

Elsaesser, C. ^{[1
,2
]}

机构：

[1] Fraunhofer Inst Mech Mat, D-79108 Freiburg, Germany

[2] Univ Karlsruhe, IZBS, D-76131 Karlsruhe, Germany

[3] Ruhr Univ Bochum, Chair Theoret Chem, D-44780 Bochum, Germany

来源：

PHYSICAL REVIEW B | 2007年 / 76卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.76.165103

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Density functional theory by means of the mixed-basis pseudopotential method was employed to carry out electronic-structure calculations of interfaces in SrTiO3/LaAlO3 and SrTiO3/SrRuO3 perovskite heterophase systems. The main objective of the work is to investigate the influence of different structural and chemical terminations of the interfaces on their electronic and adhesive properties. The investigated supercells therefore include not only interfaces with a regular perovskite stacking but also interfaces with planar stacking-fault-like defects of Ruddlesden-Popper and Magneli types. Stability of interfaces is assessed by calculating rigid and relaxed works of separation. Band offsets and Schottky barriers are determined for the insulator/insulator SrTiO3/LaAlO3 and the insulator/conductor SrTiO3/SrRuO3 systems, respectively.

引用

页数：12

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