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arXiv · 1205.3600

Ab-initio Low-Energy Model of Transition-Metal-Oxide Heterostructure LaAlO3/SrTiO3

Motoaki Hirayama·Takashi Miyake·Masatoshi Imada
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Abstract

We develop the multi-scale ab-initio scheme for correlated electrons (MACE) for transitionmetal-oxide heterostructures, and determine the parameters of the low-energy effective model. By separating Ti t2g bands near the Fermi level from the global Kohn-Sham (KS) bands of LaAlO3/SrTiO3 which are highly entangled with each other, we are able to calculate the parameters of the low-energy effective model of the interface with the help of constrained random phase approximation (cRPA). The on-site energies of the Ti t2g orbitals in the 1stlayer is about 650 meV lower than those in the 2nd-layer. In the 1st-layer, the transfer integral of the Ti t2g orbital is nearly the same as that of the bulk SrTiO3, while the effective screened Coulomb interaction becomes about 10 percent larger than that of the bulk SrTiO3. The differences of the parameters from the bulk SrTiO3 reduce rapidly with increasing distance from the interface. Our present versatile method makes it possible to derive effective ab-initio low-energy models and allows studying interfaces of strongly correlated electron systems from first principles.

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Motoaki Hirayama, Takashi Miyake, Masatoshi Imada. 2012-05-16. Ab-initio Low-Energy Model of Transition-Metal-Oxide Heterostructure LaAlO3/SrTiO3. https://doi.org/10.1143/jpsj.81.084708

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