Effect of charge doping on the electronic structure, orbital polarization, and structural distortion in nickelate superlattice

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Using first-principles density functional theory calculations, we investigated the effect of charge doping in a LaNiO3/SrTiO3 superlattice. The detailed analysis based on two different doping simulation methods clearly shows that the electronic and structural properties change in a systematic way, and that the orbital polarization (i.e., relative occupation of two Ni-e(g) orbitals) is reduced and the Ni to apical oxygen distance is enlarged as the number of doped electrons increases. Also, the rotation angles of the NiO6/TiO6 octahedra strongly and systematically depend on the doping. Our results not only suggest a possible way to control the orbital and structural properties by means of charge doping, but also provide useful information for understanding experiments under various doping situations such as oxygen vacancy.
Publisher
AMER PHYSICAL SOC
Issue Date
2015-06
Language
English
Article Type
Article
Citation

PHYSICAL REVIEW B, v.91, no.23

ISSN
2469-9950
DOI
10.1103/PhysRevB.91.235102
URI
http://hdl.handle.net/10203/199776
Appears in Collection
PH-Journal Papers(저널논문)
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