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Microscopic understanding of the orbital splitting and its tuning at oxide interfaces

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arxiv 1205.4001 v1 pith:IKKXFHAQ submitted 2012-05-17 cond-mat.str-el cond-mat.mtrl-sci

classification cond-mat.str-elcond-mat.mtrl-sci
keywords heterostructuresorbitaloxidesplittinginterfaceablearoundasymmetries
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abstract

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 $t_{2g}$ splitting around the $\Gamma$ point for oxide heterostructures, excluding previously proposed mechanisms such as Jahn-Teller distortions or electric field asymmetries. Interfacing LaAlO$_3$, LaVO$_3$, SrVO$_3$ and SrNbO$_3$ with SrTiO$_3$ we show how to tune this orbital splitting, designing heterostructures with more $d_{xy}$ electrons at the interface. Such an "orbital engineering" is the key for controlling the physical properties at the interface of oxide heterostructures.

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