Effect of charge doping on the electronic structure, orbital polarization, and structural distortion in nickelate superlattice
Heung-Sik Kim, Myung Joon Han
DOI 10.1103/PhysRevB.91.235102 · Physical Review B
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Abstract
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−eg 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.
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