Pulikkotil, J. J. and Auluck, S. and Kumar, Pramod and Dogra, Anjana and Budhani, R. C. (2011) Energetics and electronic structure of La/Sr disorder at the interface of SrTiO3/LaTiO3 heterostructure. Applied Physics Letters, 99 (8). 081915 . ISSN 1077-3118

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Abstract

In the artificially tailored heterostructures of certain materials, a polar discontinuity across the interface introduces a large energy cost. The total energy of such systems may be reduced either by electronic reconstruction leading to the interface phases or by simple atomic reconstruction by inter-site cation mixing. While most of the experiments and theoretical calculations assume an abrupt interface, in this work, we consider the La/Sr inter-site disorder across the interface of SrTiO3/LaTiO3 heterostructures and study its energetics and electronic structure properties. The calculations find that inter-site mixing of La/Sr atoms across the interface also reduces the total energy. However, the extent of such disorder is found to be dramatically minimized by allowing the interfacial atoms to relax fully and that for such systems, the changes in the electronic structure are negligible.

Item Type: Article
Subjects: Applied Physics/Condensed Matter
Physics
Divisions: UNSPECIFIED
Depositing User: Abhishek Yadav
Date Deposited: 10 Dec 2012 12:12
Last Modified: 10 Dec 2012 12:12
URI: http://npl.csircentral.net/id/eprint/888

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