By means of a Wannier projection within the framework of density functional theory, we are able to identify the modified c-axis hopping and the energy mismatch between the cation bands as the main source of the t2g splitting around the Γ point for oxide heterostructures, excluding previously proposed mechanisms such as Jahn-Teller distortions or electric field asymmetries. Interfacing LaAlO3, LaVO3, SrVO3 and SrNbO3 with SrTiO3 we show how to tune this orbital splitting, designing heterostructures with more dxy electrons at the interface. Such an "orbital engineering" is the key for controlling the physical properties at the interface of oxide heterostructures.
@article{arxiv.1205.4001,
title = {Microscopic understanding of the orbital splitting and its tuning at oxide interfaces},
author = {Zhicheng Zhong and Philipp Wissgott and Karsten Held and Giorgio Sangiovanni},
journal= {arXiv preprint arXiv:1205.4001},
year = {2015}
}
Comments
4.5 pages, 4 figures, submitted on May 9. 2012 to Physical Review. PDF Supplementary material containing tables of hopping and energy levels for the different heterostructures