Energetics and electronic structure of La/Sr disorder at the interface of SrTiO3/LaTiO3 heterostructure

J. J. Pulikkotil, S. Auluck, Pramod Kumar, Anjana Dogra, R. C. Budhani

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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.

Original languageEnglish
Article number081915
JournalApplied Physics Letters
Volume99
Issue number8
DOIs
StatePublished - 22 Aug 2011
Externally publishedYes

Bibliographical note

Funding Information:
This research was supported in part by the Department of Science and Technology, India through computing resources provided by the High Performance Computing facility at the Inter-University Accelerator Center, New Delhi. J.J.P. and S.A. are grateful to Sumit Mookerjee for assistance in computations.

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